(3R,4R)-3-cyclopropyl-4-methyl-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)pyrrolidin-3-ol

• ChemBase编号: 739370
• 分子式: C17H23NO2S
• 平均质量: 305.43502
• 单一同位素质量: 305.14494998
• SMILES: N1(C(=O)c2scc3c2CCCC3)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CC1)C(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C17H23NO2S/c1-11-8-18(10-17(11,20)13-6-7-13)16(19)15-14-5-3-2-4-12(14)9-21-15/h9,11,13,20H,2-8,10H2,1H3/t11-,17+/m1/s1
• InChIKey: ADNCAIGXEQHRQZ-DIFFPNOSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclopropyl-4-methyl-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclopropyl-4-methyl-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)pyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclopropyl-4-methyl-1-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.933767
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0781431
• LogD (pH = 7.4): 3.0781431
• Log P: 3.0781431
• 摩尔折射率: 84.4088 cm^3
• 极化性: 32.21037 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 2.71
• LOG S: -3.74
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2