2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[(1r,4r)-4-hydroxycyclohexyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 336444
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(nc2c(n1C)ccc(C(=O)N[C@@H]1CC[C@H](CC1)O)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)c1ccc2c(c1)nc(n2C)N1CC[C@@H](C1)O
• InChI: InChI=1S/C19H26N4O3/c1-22-17-7-2-12(18(26)20-13-3-5-14(24)6-4-13)10-16(17)21-19(22)23-9-8-15(25)11-23/h2,7,10,13-15,24-25H,3-6,8-9,11H2,1H3,(H,20,26)/t13-,14-,15-/m0/s1
• InChIKey: JZWFPBIIVBDWHB-KKUMJFAQSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[(1r,4r)-4-hydroxycyclohexyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[(1r,4r)-4-hydroxycyclohexyl]-1,3-benzodiazole-5-carboxamide
• 别名: N-(trans-4-hydroxycyclohexyl)-2-[(3S)-3-hydroxy-1-pyrrolidinyl]-1-methyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.424899
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.8600547
• LogD (pH = 7.4): 1.0179645
• Log P: 1.0204421
• 摩尔折射率: 99.2848 cm^3
• 极化性: 38.575256 Å^3
• 极化表面积: 90.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.06
• LOG S: -3.17
• 极化表面积: 90.62 Å^2
• 可自由旋转的化学键: 3