6-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonan-7-yl]pyridine-2-carboxylic acid

• ChemBase编号: 536933
• 分子式: C16H22N2O4
• 平均质量: 306.35688
• 单一同位素质量: 306.15795719
• SMILES: C12([C@](C[C@H]1O)(OC)C)CCN(c1nc(C(=O)O)ccc1)CC2
• Canonical SMILES: CO[C@@]1(C)C[C@H](C21CCN(CC2)c1cccc(n1)C(=O)O)O
• InChI: InChI=1S/C16H22N2O4/c1-15(22-2)10-12(19)16(15)6-8-18(9-7-16)13-5-3-4-11(17-13)14(20)21/h3-5,12,19H,6-10H2,1-2H3,(H,20,21)/t12-,15+/m1/s1
• InChIKey: VYRMNQDVKVGQHT-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonan-7-yl]pyridine-2-carboxylic acid
• IUPAC传统名: 6-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonan-7-yl]pyridine-2-carboxylic acid
• 别名: 6-[(1S*,3R*)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]non-7-yl]-2-pyridinecarboxylic acid

理论计算性质

JChem

• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 1.7274559
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.7367986
• LogD (pH = 7.4): -1.2819395
• Log P: -0.72140783
• 摩尔折射率: 81.8687 cm^3
• 极化性: 31.223825 Å^3

Provided by Chembridge

• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 2
• Log P: 0.4
• LOG S: -1.78