4-{2-[(1R,5S,6S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl}-7-methyl-2H-chromen-2-one

• ChemBase编号: 487779
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: [C@H]12[C@H]([C@@H]1CN(C)C)CN(C2)C(=O)Cc1c2c(oc(=O)c1)cc(cc2)C
• Canonical SMILES: CN(C[C@@H]1[C@@H]2[C@H]1CN(C2)C(=O)Cc1cc(=O)oc2c1ccc(c2)C)C
• InChI: InChI=1S/C20H24N2O3/c1-12-4-5-14-13(8-20(24)25-18(14)6-12)7-19(23)22-10-16-15(9-21(2)3)17(16)11-22/h4-6,8,15-17H,7,9-11H2,1-3H3/t15-,16-,17+
• InChIKey: ATGVNUJJFUIONK-OSYLJGHBSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(1R,5S,6S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl}-7-methyl-2H-chromen-2-one
• IUPAC传统名: 4-{2-[(1R,5S,6S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl}-7-methylchromen-2-one
• 别名: 4-(2-{(1R*,5S*,6r)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hex-3-yl}-2-oxoethyl)-7-methyl-2H-chromen-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.16473
• LogD (pH = 7.4): -0.8952748
• Log P: 1.2254013
• 摩尔折射率: 96.9619 cm^3
• 极化性: 37.154865 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.35
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4