(1S,3R)-3-amino-N-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]cyclopentane-1-carboxamide

• ChemBase编号: 608177
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: n1c([nH]c2c1ccc(c2)OC)CNC(=O)[C@@H]1C[C@H](N)CC1
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CNC(=O)[C@H]1CC[C@H](C1)N
• InChI: InChI=1S/C15H20N4O2/c1-21-11-4-5-12-13(7-11)19-14(18-12)8-17-15(20)9-2-3-10(16)6-9/h4-5,7,9-10H,2-3,6,8,16H2,1H3,(H,17,20)(H,18,19)/t9-,10+/m0/s1
• InChIKey: QDLCAXKMHCUAKA-VHSXEESVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-amino-N-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-amino-N-[(5-methoxy-3H-1,3-benzodiazol-2-yl)methyl]cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-amino-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 11.440494
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.9454653
• LogD (pH = 7.4): -2.3288867
• Log P: 0.104731716
• 摩尔折射率: 78.6041 cm^3
• 极化性: 32.053 Å^3
• 极化表面积: 93.03 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: 0.56
• LOG S: -1.78
• 极化表面积: 93.03 Å^2
• 可自由旋转的化学键: 4