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Chemical ID: 5998691
Chemical ID:
5998691
Name [?]:
8-butanoyl-1-phenyl-3-(pyrrolidin-1-ylcarbonylmethyl)-1,3,8-triazaspiro[4.5]decan-4-one
SMILES [?]:
CCCC(=O)N1CCC2(CC1)C(=O)N(CN2c3ccccc3)CC(=O)N4CCCC4
InChi [?]:
InChI=1/C23H32N4O3/c1-2-8-20(28)25-15-11-23(12-16-25)22(30)26(17-21(29)24-13-6-7-14-24)18-27(23)19-9-4-3-5-10-19/h3-5,9-10H,2,6-8,11-18H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,20,19,21,28,29,3,18,22,8,10,27,30,7,11,23,15,17,4,24,12,9,26,6,14,16,5,25,13/E:(4,5)(6,7)(9,10)(11,12)(13,14)(15,16)/rA:30cCCCCONCCCCCCONCNCCCCCCCCONCCCC/rB:s1;s2;s3;d4;s4;s6;s7;s8;s9;s6s10;s9;d12;s12;s14;s9s15;s16;s17;d18;s19;d20;d17s21;s14;s23;d24;s24;s26;s27;s28;s26s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H32N4O3 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.5781 |
Area: | 632.372 |
Solvation: | -5.23124 |
Coulombic: | -55.4518 |
Bond Count [?]
All: | 33 |
Single: | 27 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 412.525 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 2.05 |
LogP (Chemaxon): | 1.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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