(1R,3S)-7-[3-(dimethylamino)benzoyl]-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-1-ol

• ChemBase编号: 553061
• 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)c1cc(N(C)C)ccc1)CC2
• Canonical SMILES: CO[C@@]1(C)C[C@H](C21CCN(CC2)C(=O)c1cccc(c1)N(C)C)O
• InChI: InChI=1S/C19H28N2O3/c1-18(24-4)13-16(22)19(18)8-10-21(11-9-19)17(23)14-6-5-7-15(12-14)20(2)3/h5-7,12,16,22H,8-11,13H2,1-4H3/t16-,18+/m1/s1
• InChIKey: XFZKJEFMPXJJGJ-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-7-[3-(dimethylamino)benzoyl]-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-1-ol
• IUPAC传统名: (1R,3S)-7-[3-(dimethylamino)benzoyl]-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-1-ol
• 别名: (1R*,3S*)-7-[3-(dimethylamino)benzoyl]-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.664699
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1795418
• LogD (pH = 7.4): 1.1867515
• Log P: 1.1868442
• 摩尔折射率: 95.6997 cm^3
• 极化性: 36.25649 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.44
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3