{[(1R,5S,6R)-3-cyclopropanecarbonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl}[(4-methylphenyl)methyl](prop-2-yn-1-yl)amine

• ChemBase编号: 820589
• 分子式: C21H26N2O
• 平均质量: 322.44394
• 单一同位素质量: 322.20451346
• SMILES: [C@@H]12[C@@H]([C@H]1CN(Cc1ccc(cc1)C)CC#C)CN(C(=O)C1CC1)C2
• Canonical SMILES: C#CCN(Cc1ccc(cc1)C)C[C@@H]1[C@@H]2[C@H]1CN(C2)C(=O)C1CC1
• InChI: InChI=1S/C21H26N2O/c1-3-10-22(11-16-6-4-15(2)5-7-16)12-18-19-13-23(14-20(18)19)21(24)17-8-9-17/h1,4-7,17-20H,8-14H2,2H3/t18-,19-,20+
• InChIKey: COCNOTZUWKXZRB-OWZKRDHZSA-N

名称和登记号

名称

• IUPAC标准名: {[(1R,5S,6R)-3-cyclopropanecarbonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl}[(4-methylphenyl)methyl](prop-2-yn-1-yl)amine
• IUPAC传统名: {[(1R,5S,6R)-3-cyclopropanecarbonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl}[(4-methylphenyl)methyl]prop-2-yn-1-ylamine
• 别名: N-{[(1R*,5S*,6r)-3-(cyclopropylcarbonyl)-3-azabicyclo[3.1.0]hex-6-yl]methyl}-N-(4-methylbenzyl)prop-2-yn-1-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.43052915
• LogD (pH = 7.4): 1.2994397
• Log P: 2.5273268
• 摩尔折射率: 97.1006 cm^3
• 极化性: 37.334854 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.0
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7