1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]ethan-1-one

• ChemBase编号: 625218
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: N1(C[C@]([C@@H](C1)C)(C1CC1)O)C(=O)CSc1nc2c([nH]1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)SCC(=O)N1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C18H23N3O2S/c1-11-3-6-14-15(7-11)20-17(19-14)24-9-16(22)21-8-12(2)18(23,10-21)13-4-5-13/h3,6-7,12-13,23H,4-5,8-10H2,1-2H3,(H,19,20)/t12-,18+/m1/s1
• InChIKey: OKXXFHYLVQTUAT-XIKOKIGWSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]ethanone
• 别名: (3R*,4R*)-3-cyclopropyl-4-methyl-1-{[(5-methyl-1H-benzimidazol-2-yl)thio]acetyl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 10.663002
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2828603
• LogD (pH = 7.4): 2.333324
• Log P: 2.334221
• 摩尔折射率: 95.1966 cm^3
• 极化性: 38.258026 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.86
• LOG S: -4.16
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4