N-{[(1R,5S,6R)-3-(furan-2-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl}-N-[(3-methylthiophen-2-yl)methyl]cyclopropanamine

• ChemBase编号: 724196
• 分子式: C20H24N2O2S
• 平均质量: 356.48176
• 单一同位素质量: 356.15584902
• SMILES: [C@@H]12[C@@H]([C@H]1CN(C1CC1)Cc1c(ccs1)C)CN(C(=O)c1occc1)C2
• Canonical SMILES: Cc1ccsc1CN(C1CC1)C[C@@H]1[C@@H]2[C@H]1CN(C2)C(=O)c1ccco1
• InChI: InChI=1S/C20H24N2O2S/c1-13-6-8-25-19(13)12-21(14-4-5-14)9-15-16-10-22(11-17(15)16)20(23)18-3-2-7-24-18/h2-3,6-8,14-17H,4-5,9-12H2,1H3/t15-,16-,17+
• InChIKey: CSBJMWGPIPVTRT-OSYLJGHBSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(1R,5S,6R)-3-(furan-2-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl}-N-[(3-methylthiophen-2-yl)methyl]cyclopropanamine
• IUPAC传统名: N-{[(1R,5S,6R)-3-(furan-2-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl}-N-[(3-methylthiophen-2-yl)methyl]cyclopropanamine
• 别名: N-{[(1R*,5S*,6r)-3-(2-furoyl)-3-azabicyclo[3.1.0]hex-6-yl]methyl}-N-[(3-methyl-2-thienyl)methyl]cyclopropanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.5694373
• LogD (pH = 7.4): 0.72585344
• Log P: 2.8123145
• 摩尔折射率: 99.2837 cm^3
• 极化性: 37.801105 Å^3
• 极化表面积: 36.69 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: 2.73
• LOG S: -4.13
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 6