2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-{2-[(2S)-pyrrolidin-2-yl]ethyl}-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 662460
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCC[C@H]1NCCC1)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)NCC[C@@H]1CCCN1
• InChI: InChI=1S/C19H27N5O2/c1-23-17-5-4-13(18(26)21-9-6-14-3-2-8-20-14)11-16(17)22-19(23)24-10-7-15(25)12-24/h4-5,11,14-15,20,25H,2-3,6-10,12H2,1H3,(H,21,26)/t14-,15-/m0/s1
• InChIKey: FLXSXKKXLGVFGV-GJZGRUSLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.443037
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.6328208
• LogD (pH = 7.4): -2.3806014
• Log P: 0.769011
• 摩尔折射率: 101.4021 cm^3
• 极化性: 39.475132 Å^3
• 极化表面积: 82.42 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: 0.11
• LOG S: -3.21
• 极化表面积: 82.42 Å^2
• 可自由旋转的化学键: 5