(1R,5S,6R)-3-cyclopentyl-N-[(3-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

• ChemBase编号: 622409
• 分子式: C19H26N2O
• 平均质量: 298.42254
• 单一同位素质量: 298.20451346
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)NCc1cc(ccc1)C)CN(C2)C1CCCC1
• Canonical SMILES: O=C([C@@H]1[C@@H]2[C@H]1CN(C2)C1CCCC1)NCc1cccc(c1)C
• InChI: InChI=1S/C19H26N2O/c1-13-5-4-6-14(9-13)10-20-19(22)18-16-11-21(12-17(16)18)15-7-2-3-8-15/h4-6,9,15-18H,2-3,7-8,10-12H2,1H3,(H,20,22)/t16-,17+,18+
• InChIKey: LZENUEKTXHUYIS-PIIMJCKOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6R)-3-cyclopentyl-N-[(3-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
• IUPAC传统名: (1R,5S,6R)-3-cyclopentyl-N-[(3-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
• 别名: (1R*,5S*,6r)-3-cyclopentyl-N-(3-methylbenzyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.876038
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.84616274
• LogD (pH = 7.4): -0.5465375
• Log P: 2.6496923
• 摩尔折射率: 89.0949 cm^3
• 极化性: 34.747616 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.58
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4