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

• ChemBase编号: 780634
• 分子式: C17H23NO2S
• 平均质量: 305.43502
• 单一同位素质量: 305.14494998
• SMILES: N1(C(=O)c2sc3c(c2)CCCC3)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C1CC1)C)c1cc2c(s1)CCCC2
• InChI: InChI=1S/C17H23NO2S/c1-11-9-18(10-17(11,20)13-6-7-13)16(19)15-8-12-4-2-3-5-14(12)21-15/h8,11,13,20H,2-7,9-10H2,1H3/t11-,17+/m1/s1
• InChIKey: YEPHRSZSCLJVOA-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-1-benzothiophene-2-carbonyl)pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclopropyl-4-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclopropyl-4-methyl-1-(4,5,6,7-tetrahydro-1-benzothien-2-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): 3.2105825
• LogD (pH = 7.4): 3.2105825
• Log P: 3.2105827
• 摩尔折射率: 84.3469 cm^3
• 极化性: 32.21429 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