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

• ChemBase编号: 585649
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(nc2c(n1C)ccc(C(=O)NC[C@H](c1ccccc1)O)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)NC[C@H](c1ccccc1)O
• InChI: InChI=1S/C21H24N4O3/c1-24-18-8-7-15(11-17(18)23-21(24)25-10-9-16(26)13-25)20(28)22-12-19(27)14-5-3-2-4-6-14/h2-8,11,16,19,26-27H,9-10,12-13H2,1H3,(H,22,28)/t16-,19+/m0/s1
• InChIKey: DCCBZSWXSCWTHD-QFBILLFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.93063
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.541446
• LogD (pH = 7.4): 1.6995469
• Log P: 1.7020283
• 摩尔折射率: 107.1762 cm^3
• 极化性: 41.519913 Å^3
• 极化表面积: 90.62 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: 4
• 质子供体: 3
• Log P: 0.88
• LOG S: -2.73
• 极化表面积: 90.62 Å^2
• 可自由旋转的化学键: 5