6-methyl-2-[2-(1-methylpyrrolidin-3-yl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]pyridine-3-carboxylic acid

• ChemBase编号: 509595
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: c1(c(C(=O)O)ccc(n1)C)N1CCC2(CN(C(=O)CC2)C2CN(CC2)C)CC1
• Canonical SMILES: CN1CCC(C1)N1CC2(CCN(CC2)c2nc(C)ccc2C(=O)O)CCC1=O
• InChI: InChI=1S/C21H30N4O3/c1-15-3-4-17(20(27)28)19(22-15)24-11-8-21(9-12-24)7-5-18(26)25(14-21)16-6-10-23(2)13-16/h3-4,16H,5-14H2,1-2H3,(H,27,28)
• InChIKey: KTWZSMVGURTBKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-[2-(1-methylpyrrolidin-3-yl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]pyridine-3-carboxylic acid
• IUPAC传统名: 6-methyl-2-[2-(1-methylpyrrolidin-3-yl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]pyridine-3-carboxylic acid
• 别名: 6-methyl-2-[2-(1-methylpyrrolidin-3-yl)-3-oxo-2,9-diazaspiro[5.5]undec-9-yl]nicotinic acid

理论计算性质

JChem

• Acid pKa: 2.6583848
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0437043
• LogD (pH = 7.4): -1.7490506
• Log P: -1.730366
• 摩尔折射率: 108.2387 cm^3
• 极化性: 41.014492 Å^3
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.9
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 3