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

• ChemBase编号: 337219
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: N1C(C(=O)O)CC2(C1)CCN(Cc1nccc(c1)OC)CC2
• Canonical SMILES: COc1ccnc(c1)CN1CCC2(CC1)CNC(C2)C(=O)O
• InChI: InChI=1S/C16H23N3O3/c1-22-13-2-5-17-12(8-13)10-19-6-3-16(4-7-19)9-14(15(20)21)18-11-16/h2,5,8,14,18H,3-4,6-7,9-11H2,1H3,(H,20,21)
• InChIKey: VABLKDFBFZHDBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.6085017
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.6833987
• LogD (pH = 7.4): -2.87922
• Log P: -2.1732652
• 摩尔折射率: 81.8556 cm^3
• 极化性: 32.477856 Å^3
• 极化表面积: 74.69 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: 6
• 质子供体: 2
• Log P: 0.0
• LOG S: -3.5
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 4