1-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonan-7-yl]-2-[methyl(phenyl)amino]ethan-1-one

• ChemBase编号: 368136
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: C12([C@](C[C@H]1O)(OC)C)CCN(C(=O)CN(c1ccccc1)C)CC2
• Canonical SMILES: CO[C@@]1(C)C[C@H](C21CCN(CC2)C(=O)CN(c1ccccc1)C)O
• InChI: InChI=1S/C19H28N2O3/c1-18(24-3)13-16(22)19(18)9-11-21(12-10-19)17(23)14-20(2)15-7-5-4-6-8-15/h4-8,16,22H,9-14H2,1-3H3/t16-,18+/m1/s1
• InChIKey: XBDCJAISMIRPRR-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonan-7-yl]-2-[methyl(phenyl)amino]ethan-1-one
• IUPAC传统名: 1-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonan-7-yl]-2-[methyl(phenyl)amino]ethanone
• 别名: (1R*,3S*)-3-methoxy-3-methyl-7-(N-methyl-N-phenylglycyl)-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.664647
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0072442
• LogD (pH = 7.4): 1.0072446
• Log P: 1.0072446
• 摩尔折射率: 94.5281 cm^3
• 极化性: 36.473938 Å^3
• 极化表面积: 53.01 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: 3
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.2
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4