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

• ChemBase编号: 844352
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(nc2c(n1C)ccc(C(=O)NC1Cc3c(C1)cccc3)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H24N4O2/c1-25-20-7-6-16(12-19(20)24-22(25)26-9-8-18(27)13-26)21(28)23-17-10-14-4-2-3-5-15(14)11-17/h2-7,12,17-18,27H,8-11,13H2,1H3,(H,23,28)/t18-/m0/s1
• InChIKey: QRTPEJLADWFYIS-SFHVURJKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.489217
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.56042
• LogD (pH = 7.4): 2.7182047
• Log P: 2.72068
• 摩尔折射率: 108.9485 cm^3
• 极化性: 42.017113 Å^3
• 极化表面积: 70.39 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: 3
• 质子供体: 2
• Log P: 2.02
• LOG S: -3.67
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 3