2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-(1H-indol-6-ylmethyl)-1-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 820810
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCc1cc3[nH]ccc3cc1)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)NCc1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C22H23N5O2/c1-26-20-5-4-16(11-19(20)25-22(26)27-9-7-17(28)13-27)21(29)24-12-14-2-3-15-6-8-23-18(15)10-14/h2-6,8,10-11,17,23,28H,7,9,12-13H2,1H3,(H,24,29)/t17-/m0/s1
• InChIKey: UGBJFQFULKRXBR-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-(1H-indol-6-ylmethyl)-1-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-(1H-indol-6-ylmethyl)-1-methyl-1,3-benzodiazole-5-carboxamide
• 别名: 2-[(3S)-3-hydroxy-1-pyrrolidinyl]-N-(1H-indol-6-ylmethyl)-1-methyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.40888
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.2710035
• LogD (pH = 7.4): 2.4286525
• Log P: 2.4311252
• 摩尔折射率: 112.3002 cm^3
• 极化性: 44.27621 Å^3
• 极化表面积: 86.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.72
• LOG S: -4.62
• 极化表面积: 86.18 Å^2
• 可自由旋转的化学键: 4