ethyl({[(1R,5S,6R)-3-(2-methylbenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl})(oxan-4-ylmethyl)amine

• ChemBase编号: 722493
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: [C@@H]12[C@@H]([C@H]1CN(CC1CCOCC1)CC)CN(C(=O)c1c(C)cccc1)C2
• Canonical SMILES: CCN(C[C@@H]1[C@@H]2[C@H]1CN(C2)C(=O)c1ccccc1C)CC1CCOCC1
• InChI: InChI=1S/C22H32N2O2/c1-3-23(12-17-8-10-26-11-9-17)13-19-20-14-24(15-21(19)20)22(25)18-7-5-4-6-16(18)2/h4-7,17,19-21H,3,8-15H2,1-2H3/t19-,20-,21+
• InChIKey: XJVBVYFQJBYKRE-MZADTFQBSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({[(1R,5S,6R)-3-(2-methylbenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl})(oxan-4-ylmethyl)amine
• IUPAC传统名: ethyl({[(1R,5S,6R)-3-(2-methylbenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl})(oxan-4-ylmethyl)amine
• 别名: N-{[(1R*,5S*,6r)-3-(2-methylbenzoyl)-3-azabicyclo[3.1.0]hex-6-yl]methyl}-N-(tetrahydro-2H-pyran-4-ylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0644451
• LogD (pH = 7.4): -0.6421887
• Log P: 2.4277437
• 摩尔折射率: 106.2212 cm^3
• 极化性: 40.74111 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6