9-[3-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)propanoyl]-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase ID: 647437
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: n1c([nH]c2c1cc(c(c2)C)C)CCC(=O)N1CCC2(C(=O)NCCN2)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)NCCNC2=O)CCc1[nH]c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C20H27N5O2/c1-13-11-15-16(12-14(13)2)24-17(23-15)3-4-18(26)25-9-5-20(6-10-25)19(27)21-7-8-22-20/h11-12,22H,3-10H2,1-2H3,(H,21,27)(H,23,24)
• InChIKey: IYTDVEQGQDVKQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[3-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)propanoyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC Traditional name: 9-[3-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)propanoyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• Synonyms: 9-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)propanoyl]-1,4,9-triazaspiro[5.5]undecan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.292595
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.8038963
• LogD (pH = 7.4): 0.24228792
• Log P: 0.46978092
• Molar Refractivity: 103.0312 cm^3
• Polarizability: 40.909294 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.93
• LOG S: -2.69
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 3