2-[(cyclopropylmethyl)sulfanyl]-1-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 409812
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(C(=O)CSCC2CC2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1C(=O)CSCC1CC1
• InChI: InChI=1S/C18H23N3OS/c1-12-4-7-14-15(9-12)20-18(19-14)16-3-2-8-21(16)17(22)11-23-10-13-5-6-13/h4,7,9,13,16H,2-3,5-6,8,10-11H2,1H3,(H,19,20)
• InChIKey: OGYAPCASBMXWBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(cyclopropylmethyl)sulfanyl]-1-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(cyclopropylmethyl)sulfanyl]-1-[2-(5-methyl-3H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]ethanone
• 别名: 2-(1-{[(cyclopropylmethyl)thio]acetyl}-2-pyrrolidinyl)-6-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.603721
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7602117
• LogD (pH = 7.4): 2.9199734
• Log P: 2.9225106
• 摩尔折射率: 93.9083 cm^3
• 极化性: 37.643646 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.31
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5