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

• ChemBase编号: 646451
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)N1CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)c1nc2CCCc2cc1C(=O)N
• InChI: InChI=1S/C20H29N5O2/c1-23-9-8-20(7-6-17(23)26)13-25(11-10-24(20)2)19-15(18(21)27)12-14-4-3-5-16(14)22-19/h12H,3-11,13H2,1-2H3,(H2,21,27)
• InChIKey: INQOMBFJHHFGQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-{1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-(1,9-dimethyl-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: 14.055597
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1708848
• LogD (pH = 7.4): -0.3199336
• Log P: 0.5534735
• 摩尔折射率: 105.8399 cm^3
• 极化性: 39.59672 Å^3
• 极化表面积: 82.77 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: 1
• Log P: 1.21
• LOG S: -2.94
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 2