2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[3-(methylsulfanyl)propyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 464473
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCCCSC)c2)N1C[C@H](CC1)O
• Canonical SMILES: CSCCCNC(=O)c1ccc2c(c1)nc(n2C)N1CC[C@@H](C1)O
• InChI: InChI=1S/C17H24N4O2S/c1-20-15-5-4-12(16(23)18-7-3-9-24-2)10-14(15)19-17(20)21-8-6-13(22)11-21/h4-5,10,13,22H,3,6-9,11H2,1-2H3,(H,18,23)/t13-/m0/s1
• InChIKey: DCBJRMPXHVIYNL-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[3-(methylsulfanyl)propyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[3-(methylsulfanyl)propyl]-1,3-benzodiazole-5-carboxamide
• 别名: 2-[(3S)-3-hydroxy-1-pyrrolidinyl]-1-methyl-N-[3-(methylthio)propyl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.443055
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4549775
• LogD (pH = 7.4): 1.6136346
• Log P: 1.6161264
• 摩尔折射率: 98.4384 cm^3
• 极化性: 38.054604 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.83
• LOG S: -2.45
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6