(1S,3R)-3-amino-N-methyl-N-(quinoxalin-2-ylmethyl)cyclopentane-1-carboxamide

• ChemBase编号: 571921
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: C(=O)(N(Cc1nc2c(nc1)cccc2)C)[C@@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)N(Cc1cnc2c(n1)cccc2)C
• InChI: InChI=1S/C16H20N4O/c1-20(16(21)11-6-7-12(17)8-11)10-13-9-18-14-4-2-3-5-15(14)19-13/h2-5,9,11-12H,6-8,10,17H2,1H3/t11-,12+/m0/s1
• InChIKey: LOQVWQFVZPNDQY-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-amino-N-methyl-N-(quinoxalin-2-ylmethyl)cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-amino-N-methyl-N-(quinoxalin-2-ylmethyl)cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-amino-N-methyl-N-(2-quinoxalinylmethyl)cyclopentanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.300365
• LogD (pH = 7.4): -1.8960594
• Log P: 0.7241746
• 摩尔折射率: 79.6703 cm^3
• 极化性: 32.80339 Å^3
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.09
• LOG S: -2.51
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 3