6-{3-oxo-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-9-yl}pyridine-2-carboxylic acid

• ChemBase编号: 457590
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: N1(C(=O)CCC2(C1)CCN(c1nc(C(=O)O)ccc1)CC2)CCc1ncccc1
• Canonical SMILES: OC(=O)c1cccc(n1)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccccn1
• InChI: InChI=1S/C22H26N4O3/c27-20-7-9-22(16-26(20)13-8-17-4-1-2-12-23-17)10-14-25(15-11-22)19-6-3-5-18(24-19)21(28)29/h1-6,12H,7-11,13-16H2,(H,28,29)
• InChIKey: DXWNXAKDRACVHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-oxo-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-9-yl}pyridine-2-carboxylic acid
• IUPAC传统名: 6-{3-oxo-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-9-yl}pyridine-2-carboxylic acid
• 别名: 6-[3-oxo-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undec-9-yl]pyridine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.727728
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.12548046
• LogD (pH = 7.4): -0.37656134
• Log P: 0.123447
• 摩尔折射率: 109.3224 cm^3
• 极化性: 41.621754 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.11
• LOG S: -1.72
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 5