(1S,3R)-3-amino-N-benzyl-N-(cyclobutylmethyl)cyclopentane-1-carboxamide

• ChemBase编号: 640245
• 分子式: C18H26N2O
• 平均质量: 286.41184
• 单一同位素质量: 286.20451346
• SMILES: N(C(=O)[C@@H]1C[C@H](N)CC1)(Cc1ccccc1)CC1CCC1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)N(Cc1ccccc1)CC1CCC1
• InChI: InChI=1S/C18H26N2O/c19-17-10-9-16(11-17)18(21)20(13-15-7-4-8-15)12-14-5-2-1-3-6-14/h1-3,5-6,15-17H,4,7-13,19H2/t16-,17+/m0/s1
• InChIKey: AVWFTKXZEXBOBZ-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-amino-N-benzyl-N-(cyclobutylmethyl)cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-amino-N-benzyl-N-(cyclobutylmethyl)cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-amino-N-benzyl-N-(cyclobutylmethyl)cyclopentanecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.48249558
• LogD (pH = 7.4): -0.07821747
• Log P: 2.542016
• 摩尔折射率: 85.3431 cm^3
• 极化性: 33.71669 Å^3
• 极化表面积: 46.33 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: 2
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.25
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 5