8-(2-methoxypyridine-3-carbonyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 615769
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: C(=O)(c1c(nccc1)OC)N1CCC2(CN(C(C(=O)O)C2)CCC)CC1
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)C(=O)c1cccnc1OC
• InChI: InChI=1S/C19H27N3O4/c1-3-9-22-13-19(12-15(22)18(24)25)6-10-21(11-7-19)17(23)14-5-4-8-20-16(14)26-2/h4-5,8,15H,3,6-7,9-13H2,1-2H3,(H,24,25)
• InChIKey: FBPKNMJDRVPJQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-methoxypyridine-3-carbonyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-(2-methoxypyridine-3-carbonyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-[(2-methoxy-3-pyridinyl)carbonyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

Provided by Chembridge

• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 1.15
• LOG S: -4.89

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 0.90013605
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2794532
• LogD (pH = 7.4): -1.2795552
• Log P: -1.2793716
• 摩尔折射率: 97.5877 cm^3
• 极化性: 37.50755 Å^3
• 极化表面积: 82.97 Å^2