8-(6-methylpyridine-3-carbonyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 502069
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)c1cnc(cc1)C)CC2)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)C(=O)c1ccc(nc1)C
• InChI: InChI=1S/C19H27N3O3/c1-3-8-22-13-19(11-16(22)18(24)25)6-9-21(10-7-19)17(23)15-5-4-14(2)20-12-15/h4-5,12,16H,3,6-11,13H2,1-2H3,(H,24,25)
• InChIKey: XJWYBPXJPQTRLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(6-methylpyridine-3-carbonyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-(6-methylpyridine-3-carbonyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-[(6-methyl-3-pyridinyl)carbonyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.334367
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6134623
• LogD (pH = 7.4): -1.5853281
• Log P: -1.5857546
• 摩尔折射率: 95.4025 cm^3
• 极化性: 36.724804 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.65
• LOG S: -4.34
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4