2-{1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 701549
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)N1CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)c1nc2CCCc2cc1C(=O)N
• InChI: InChI=1S/C19H27N5O2/c1-23-9-10-24(12-19(23)6-5-16(25)21-8-7-19)18-14(17(20)26)11-13-3-2-4-15(13)22-18/h11H,2-10,12H2,1H3,(H2,20,26)(H,21,25)
• InChIKey: QKAARIJVNKRUPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-{1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-(1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-4-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.81019
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5237556
• LogD (pH = 7.4): -0.6821076
• Log P: 0.32979745
• 摩尔折射率: 100.9432 cm^3
• 极化性: 37.76021 Å^3
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.16
• LOG S: -3.25
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 2