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

• ChemBase编号: 606435
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(nc2c(n1C)ccc(C(=O)NC1CCOCC1)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)NC1CCOCC1
• InChI: InChI=1S/C18H24N4O3/c1-21-16-3-2-12(17(24)19-13-5-8-25-9-6-13)10-15(16)20-18(21)22-7-4-14(23)11-22/h2-3,10,13-14,23H,4-9,11H2,1H3,(H,19,24)/t14-/m0/s1
• InChIKey: KUFCPVUJKBCSDX-AWEZNQCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.492885
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.40871844
• LogD (pH = 7.4): 0.56659913
• Log P: 0.56907624
• 摩尔折射率: 95.0766 cm^3
• 极化性: 36.808434 Å^3
• 极化表面积: 79.62 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: 2
• Log P: -0.13
• LOG S: -2.91
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 3