1-[(1R,5S,6R)-6-[({[4-(methylsulfanyl)phenyl]methyl}(prop-2-en-1-yl)amino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]ethan-1-one

• ChemBase编号: 483925
• 分子式: C19H26N2OS
• 平均质量: 330.48754
• 单一同位素质量: 330.17658446
• SMILES: [C@@H]12[C@@H]([C@H]1CN(Cc1ccc(SC)cc1)CC=C)CN(C2)C(=O)C
• Canonical SMILES: C=CCN(Cc1ccc(cc1)SC)C[C@@H]1[C@@H]2[C@H]1CN(C2)C(=O)C
• InChI: InChI=1S/C19H26N2OS/c1-4-9-20(10-15-5-7-16(23-3)8-6-15)11-17-18-12-21(14(2)22)13-19(17)18/h4-8,17-19H,1,9-13H2,2-3H3/t17-,18-,19+
• InChIKey: MJLJGOXZYZFCIV-LDLYASANSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5S,6R)-6-[({[4-(methylsulfanyl)phenyl]methyl}(prop-2-en-1-yl)amino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1R,5S,6R)-6-[({[4-(methylsulfanyl)phenyl]methyl}(prop-2-en-1-yl)amino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone
• 别名: N-{[(1R*,5S*,6r)-3-acetyl-3-azabicyclo[3.1.0]hex-6-yl]methyl}-N-[4-(methylthio)benzyl]prop-2-en-1-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.7794679
• LogD (pH = 7.4): 0.8595878
• Log P: 2.365493
• 摩尔折射率: 99.0016 cm^3
• 极化性: 38.358738 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.19
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7