ethyl 2-[(1R,5S,6S)-6-[(furan-3-ylmethyl)(methyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]acetate

• ChemBase编号: 824715
• 分子式: C16H22N2O4
• 平均质量: 306.35688
• 单一同位素质量: 306.15795719
• SMILES: [C@H]1([C@@H]2[C@H]1CN(C2)CC(=O)OCC)C(=O)N(Cc1cocc1)C
• Canonical SMILES: CCOC(=O)CN1C[C@@H]2[C@H](C1)[C@H]2C(=O)N(Cc1cocc1)C
• InChI: InChI=1S/C16H22N2O4/c1-3-22-14(19)9-18-7-12-13(8-18)15(12)16(20)17(2)6-11-4-5-21-10-11/h4-5,10,12-13,15H,3,6-9H2,1-2H3/t12-,13+,15+
• InChIKey: GAFHENHFNLJEKE-NHAGDIPZSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[(1R,5S,6S)-6-[(furan-3-ylmethyl)(methyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]acetate
• IUPAC传统名: ethyl 2-[(1R,5S,6S)-6-[(furan-3-ylmethyl)(methyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]acetate
• 别名: ethyl ((1R*,5S*,6r)-6-{[(3-furylmethyl)(methyl)amino]carbonyl}-3-azabicyclo[3.1.0]hex-3-yl)acetate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.070549
• LogD (pH = 7.4): 0.051984295
• Log P: 0.126176
• 摩尔折射率: 80.6529 cm^3
• 极化性: 31.376894 Å^3
• 极化表面积: 62.99 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: 5
• 质子供体: 0
• Log P: 0.71
• LOG S: -2.04
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 7