N-[(1R,3R)-3-aminocyclopentyl]-1-(2-hydroxyethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 671384
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: n1c2c(n(c1)CCO)ccc(C(=O)N[C@H]1C[C@H](N)CC1)c2
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)N[C@@H]1CC[C@H](C1)N
• InChI: InChI=1S/C15H20N4O2/c16-11-2-3-12(8-11)18-15(21)10-1-4-14-13(7-10)17-9-19(14)5-6-20/h1,4,7,9,11-12,20H,2-3,5-6,8,16H2,(H,18,21)/t11-,12-/m1/s1
• InChIKey: JIMJDUVZOZKOFY-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3R)-3-aminocyclopentyl]-1-(2-hydroxyethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[(1R,3R)-3-aminocyclopentyl]-1-(2-hydroxyethyl)-1,3-benzodiazole-5-carboxamide
• 别名: N-[(1R*,3R*)-3-aminocyclopentyl]-1-(2-hydroxyethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.671033
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.4296985
• LogD (pH = 7.4): -2.81486
• Log P: -0.34429806
• 摩尔折射率: 79.8292 cm^3
• 极化性: 31.703718 Å^3
• 极化表面积: 93.17 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: 3
• Log P: -0.53
• LOG S: -2.16
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 4