6-methyl-2-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}pyridine-3-carboxylic acid

• ChemBase编号: 426627
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c1(c(C(=O)O)ccc(n1)C)N1CCC2(N(CC(C2)c2ccccc2)C)CC1
• Canonical SMILES: Cc1ccc(c(n1)N1CCC2(CC1)CC(CN2C)c1ccccc1)C(=O)O
• InChI: InChI=1S/C22H27N3O2/c1-16-8-9-19(21(26)27)20(23-16)25-12-10-22(11-13-25)14-18(15-24(22)2)17-6-4-3-5-7-17/h3-9,18H,10-15H2,1-2H3,(H,26,27)
• InChIKey: NMSRAMODYHKGCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}pyridine-3-carboxylic acid
• IUPAC传统名: 6-methyl-2-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}pyridine-3-carboxylic acid
• 别名: 6-methyl-2-(1-methyl-3-phenyl-1,8-diazaspiro[4.5]dec-8-yl)nicotinic acid

理论计算性质

JChem

• Acid pKa: 2.5650678
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9794793
• LogD (pH = 7.4): 0.2406218
• Log P: 0.3320237
• 摩尔折射率: 107.9392 cm^3
• 极化性: 40.820274 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.37
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3