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

• ChemBase编号: 733136
• 分子式: C16H30N2O4
• 平均质量: 314.4204
• 单一同位素质量: 314.22055745
• SMILES: C12([C@](C[C@H]1O)(OC)C)CCN(C(=O)CN(CCOC)C)CC2
• Canonical SMILES: COCCN(CC(=O)N1CCC2(CC1)[C@H](O)C[C@]2(C)OC)C
• InChI: InChI=1S/C16H30N2O4/c1-15(22-4)11-13(19)16(15)5-7-18(8-6-16)14(20)12-17(2)9-10-21-3/h13,19H,5-12H2,1-4H3/t13-,15+/m1/s1
• InChIKey: INPLFXCBCTYAIK-HIFRSBDPSA-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-[(2-methoxyethyl)(methyl)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-[(2-methoxyethyl)(methyl)amino]ethanone
• 别名: (1R*,3S*)-3-methoxy-7-[N-(2-methoxyethyl)-N-methylglycyl]-3-methyl-7-azaspiro[3.5]nonan-1-ol

理论计算性质

Provided by Chembridge

• LOG S: -2.38
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: -0.49

JChem

• 摩尔折射率: 85.0731 cm^3
• 极化性: 33.50897 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.664699
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.642515
• LogD (pH = 7.4): -1.1471996
• Log P: -0.9308511