(1R,5S,6R)-N,N-diethyl-6-{[(furan-3-ylmethyl)(methyl)amino]methyl}-3-azabicyclo[3.1.0]hexane-3-carboxamide

• ChemBase编号: 712561
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: [C@@H]12[C@@H]([C@H]1CN(Cc1cocc1)C)CN(C(=O)N(CC)CC)C2
• Canonical SMILES: CCN(C(=O)N1C[C@@H]2[C@H](C1)[C@H]2CN(Cc1cocc1)C)CC
• InChI: InChI=1S/C17H27N3O2/c1-4-19(5-2)17(21)20-10-15-14(16(15)11-20)9-18(3)8-13-6-7-22-12-13/h6-7,12,14-16H,4-5,8-11H2,1-3H3/t14-,15-,16+
• InChIKey: QVTPTOCGBLAEBB-PHZGNYQRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6R)-N,N-diethyl-6-{[(furan-3-ylmethyl)(methyl)amino]methyl}-3-azabicyclo[3.1.0]hexane-3-carboxamide
• IUPAC传统名: (1R,5S,6R)-N,N-diethyl-6-{[(furan-3-ylmethyl)(methyl)amino]methyl}-3-azabicyclo[3.1.0]hexane-3-carboxamide
• 别名: (1R*,5S*,6r)-N,N-diethyl-6-{[(3-furylmethyl)(methyl)amino]methyl}-3-azabicyclo[3.1.0]hexane-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -2.0122395
• LogD (pH = 7.4): -0.29162195
• Log P: 0.97369426
• 摩尔折射率: 87.5607 cm^3
• 极化性: 33.545174 Å^3
• 极化表面积: 39.93 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: 2.23
• LOG S: -3.33
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 6