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

• ChemBase编号: 571216
• 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)NCCN1CCCC1)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)NCCN1CCCC1
• InChI: InChI=1S/C19H27N5O2/c1-22-17-5-4-14(18(26)20-7-11-23-8-2-3-9-23)12-16(17)21-19(22)24-10-6-15(25)13-24/h4-5,12,15,25H,2-3,6-11,13H2,1H3,(H,20,26)/t15-/m0/s1
• InChIKey: CSWWCXAQANDMAT-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.432847
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8115106
• LogD (pH = 7.4): 0.09611903
• Log P: 1.0323322
• 摩尔折射率: 102.1612 cm^3
• 极化性: 39.47513 Å^3
• 极化表面积: 73.63 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: 2
• Log P: 0.02
• LOG S: -3.13
• 极化表面积: 73.63 Å^2
• 可自由旋转的化学键: 5