(2R,4R)-N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide

• ChemBase编号: 350602
• 分子式: C14H18N4O2
• 平均质量: 274.31832
• 单一同位素质量: 274.14297584
• SMILES: n1c([nH]c2c1cccc2)CCNC(=O)[C@@H]1NC[C@@H](C1)O
• Canonical SMILES: O[C@H]1CN[C@H](C1)C(=O)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C14H18N4O2/c19-9-7-12(16-8-9)14(20)15-6-5-13-17-10-3-1-2-4-11(10)18-13/h1-4,9,12,16,19H,5-8H2,(H,15,20)(H,17,18)/t9-,12-/m1/s1
• InChIKey: SWDHOLODKGEEMO-BXKDBHETSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4R)-N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
• IUPAC传统名: (2R,4R)-N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
• 别名: (4R)-N-[2-(1H-benzimidazol-2-yl)ethyl]-4-hydroxy-D-prolinamide

理论计算性质

JChem

• Acid pKa: 11.80617
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -3.8229184
• LogD (pH = 7.4): -2.222566
• Log P: -0.50719506
• 摩尔折射率: 73.6506 cm^3
• 极化性: 30.156929 Å^3
• 极化表面积: 90.04 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: 4
• 质子供体: 4
• Log P: -1.01
• LOG S: -1.65
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 4