2-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid

• ChemBase编号: 402060
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)O)N1CCC2(N(CCN(C2)C)C)CC1
• Canonical SMILES: CN1CCN(C2(C1)CCN(CC2)c1nc2CCCc2cc1C(=O)O)C
• InChI: InChI=1S/C19H28N4O2/c1-21-10-11-22(2)19(13-21)6-8-23(9-7-19)17-15(18(24)25)12-14-4-3-5-16(14)20-17/h12H,3-11,13H2,1-2H3,(H,24,25)
• InChIKey: SDNHPGSAMVASJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid
• IUPAC传统名: 2-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid
• 别名: 2-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undec-9-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.5604944
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6478956
• LogD (pH = 7.4): -1.1465217
• Log P: -1.0043464
• 摩尔折射率: 99.7476 cm^3
• 极化性: 37.55209 Å^3
• 极化表面积: 59.91 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: 5
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.64
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 2