3-(1H-1,3-benzodiazol-2-yl)-N-[(3-hydroxypyrrolidin-3-yl)methyl]propanamide

• ChemBase编号: 616093
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: n1c([nH]c2c1cccc2)CCC(=O)NCC1(CCNC1)O
• Canonical SMILES: O=C(NCC1(O)CNCC1)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C15H20N4O2/c20-14(17-10-15(21)7-8-16-9-15)6-5-13-18-11-3-1-2-4-12(11)19-13/h1-4,16,21H,5-10H2,(H,17,20)(H,18,19)
• InChIKey: GSLREJRNCRJRAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,3-benzodiazol-2-yl)-N-[(3-hydroxypyrrolidin-3-yl)methyl]propanamide
• IUPAC传统名: 3-(1H-1,3-benzodiazol-2-yl)-N-[(3-hydroxypyrrolidin-3-yl)methyl]propanamide
• 别名: 3-(1H-benzimidazol-2-yl)-N-[(3-hydroxy-3-pyrrolidinyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 11.838637
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -4.0253973
• LogD (pH = 7.4): -3.388757
• Log P: -0.7186773
• 摩尔折射率: 78.4943 cm^3
• 极化性: 31.998886 Å^3
• 极化表面积: 90.04 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: 4
• Log P: -0.47
• LOG S: -2.21
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 5