(1R,3S)-3-methoxy-3-methyl-7-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-7-azaspiro[3.5]nonan-1-ol

• ChemBase编号: 634895
• 分子式: C19H27NO3S
• 平均质量: 349.48758
• 单一同位素质量: 349.17116473
• SMILES: c1(C(=O)N2CCC3([C@](C[C@H]3O)(OC)C)CC2)scc2c1CCCC2
• Canonical SMILES: CO[C@@]1(C)C[C@H](C21CCN(CC2)C(=O)c1scc2c1CCCC2)O
• InChI: InChI=1S/C19H27NO3S/c1-18(23-2)11-15(21)19(18)7-9-20(10-8-19)17(22)16-14-6-4-3-5-13(14)12-24-16/h12,15,21H,3-11H2,1-2H3/t15-,18+/m1/s1
• InChIKey: RFVBPXUGNFDSNM-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-methoxy-3-methyl-7-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-7-azaspiro[3.5]nonan-1-ol
• IUPAC传统名: (1R,3S)-3-methoxy-3-methyl-7-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-7-azaspiro[3.5]nonan-1-ol
• 别名: (1R*,3S*)-3-methoxy-3-methyl-7-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.664699
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4439359
• LogD (pH = 7.4): 2.4439359
• Log P: 2.4439359
• 摩尔折射率: 95.6432 cm^3
• 极化性: 36.598434 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.1
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2