8-[(4-methoxypyridin-2-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 472864
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1nccc(c1)OC)CC2)C
• Canonical SMILES: COc1ccnc(c1)CN1CCC2(CC1)CN(C(C2)C(=O)O)C
• InChI: InChI=1S/C17H25N3O3/c1-19-12-17(10-15(19)16(21)22)4-7-20(8-5-17)11-13-9-14(23-2)3-6-18-13/h3,6,9,15H,4-5,7-8,10-12H2,1-2H3,(H,21,22)
• InChIKey: KITBKLFDSSGGHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-methoxypyridin-2-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-[(4-methoxypyridin-2-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-[(4-methoxy-2-pyridinyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

Provided by Chembridge

• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1
• Log P: 0.39
• LOG S: -3.93

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 1.432418
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.5134954
• LogD (pH = 7.4): -2.7139044
• Log P: -2.084271
• 摩尔折射率: 87.1503 cm^3
• 极化性: 34.315292 Å^3
• 极化表面积: 65.9 Å^2