(1R,5S,6S)-N-(2,3-dihydro-1H-inden-2-yl)-3-[(2-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

• ChemBase编号: 699063
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: [C@H]1([C@@H]2[C@H]1CN(C2)Cc1c(OC)cccc1)C(=O)NC1Cc2c(C1)cccc2
• Canonical SMILES: COc1ccccc1CN1C[C@@H]2[C@H](C1)[C@H]2C(=O)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H26N2O2/c1-27-21-9-5-4-8-17(21)12-25-13-19-20(14-25)22(19)23(26)24-18-10-15-6-2-3-7-16(15)11-18/h2-9,18-20,22H,10-14H2,1H3,(H,24,26)/t19-,20+,22+
• InChIKey: FEOUZBJZLSBNJE-XVAYZXCPSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6S)-N-(2,3-dihydro-1H-inden-2-yl)-3-[(2-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
• IUPAC传统名: (1R,5S,6S)-N-(2,3-dihydro-1H-inden-2-yl)-3-[(2-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
• 别名: (1R*,5S*,6r)-N-(2,3-dihydro-1H-inden-2-yl)-3-(2-methoxybenzyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.374802
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.1239168
• LogD (pH = 7.4): 1.6302787
• Log P: 2.7366877
• 摩尔折射率: 106.4511 cm^3
• 极化性: 41.407734 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 3.49
• LOG S: -4.82
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5