dimethyl[1-(4-{[(1R,5S,6S)-6-(pyrrolidine-1-carbonyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl}phenyl)ethyl]amine

• ChemBase编号: 453041
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: [C@H]1([C@@H]2[C@H]1CN(C2)Cc1ccc(C(N(C)C)C)cc1)C(=O)N1CCCC1
• Canonical SMILES: CC(c1ccc(cc1)CN1C[C@@H]2[C@H](C1)[C@H]2C(=O)N1CCCC1)N(C)C
• InChI: InChI=1S/C21H31N3O/c1-15(22(2)3)17-8-6-16(7-9-17)12-23-13-18-19(14-23)20(18)21(25)24-10-4-5-11-24/h6-9,15,18-20H,4-5,10-14H2,1-3H3/t15?,18-,19+,20+
• InChIKey: KGTFFGSMGSOARF-DRYDUVHZSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[1-(4-{[(1R,5S,6S)-6-(pyrrolidine-1-carbonyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl}phenyl)ethyl]amine
• IUPAC传统名: dimethyl[1-(4-{[(1R,5S,6S)-6-(pyrrolidine-1-carbonyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl}phenyl)ethyl]amine
• 别名: N,N-dimethyl-1-(4-{[(1R*,5S*,6r)-6-(pyrrolidin-1-ylcarbonyl)-3-azabicyclo[3.1.0]hex-3-yl]methyl}phenyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -4.5530405
• LogD (pH = 7.4): -1.3816707
• Log P: 1.7690145
• 摩尔折射率: 103.0397 cm^3
• 极化性: 40.03454 Å^3
• 极化表面积: 26.79 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: 0
• Log P: 1.59
• LOG S: -3.05
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5