1-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonan-7-yl]-4-(pyrrolidin-1-yl)butan-1-one

• ChemBase编号: 428128
• 分子式: C18H32N2O3
• 平均质量: 324.45828
• 单一同位素质量: 324.24129289
• SMILES: C12([C@](C[C@H]1O)(OC)C)CCN(C(=O)CCCN1CCCC1)CC2
• Canonical SMILES: CO[C@@]1(C)C[C@H](C21CCN(CC2)C(=O)CCCN1CCCC1)O
• InChI: InChI=1S/C18H32N2O3/c1-17(23-2)14-15(21)18(17)7-12-20(13-8-18)16(22)6-5-11-19-9-3-4-10-19/h15,21H,3-14H2,1-2H3/t15-,17+/m1/s1
• InChIKey: JXMBVBYAQSLNRW-WBVHZDCISA-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]-4-(pyrrolidin-1-yl)butan-1-one
• IUPAC传统名: 1-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonan-7-yl]-4-(pyrrolidin-1-yl)butan-1-one
• 别名: (1R*,3S*)-3-methoxy-3-methyl-7-[4-(1-pyrrolidinyl)butanoyl]-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.664701
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3388844
• LogD (pH = 7.4): -2.057915
• Log P: 0.047595844
• 摩尔折射率: 91.025 cm^3
• 极化性: 35.74861 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.51
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5