(1R,2S,9R)-11-[(2S)-2-methoxy-2-phenylacetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

• ChemBase编号: 434822
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: N1(C(=O)[C@H](c2ccccc2)OC)C[C@@H]2[C@H]3N(C(=O)CCC3)C[C@@H](C1)C2
• Canonical SMILES: CO[C@H](C(=O)N1C[C@H]2C[C@H](C1)[C@H]1N(C2)C(=O)CCC1)c1ccccc1
• InChI: InChI=1S/C20H26N2O3/c1-25-19(15-6-3-2-4-7-15)20(24)21-11-14-10-16(13-21)17-8-5-9-18(23)22(17)12-14/h2-4,6-7,14,16-17,19H,5,8-13H2,1H3/t14?,16?,17-,19-/m0/s1
• InChIKey: HPPFQDLNLUXMFJ-HVTNRZIGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,9R)-11-[(2S)-2-methoxy-2-phenylacetyl]-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• IUPAC传统名: (1R,2S,9R)-11-[(2S)-2-methoxy-2-phenylacetyl]-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• 别名: (1S,5R,11aS)-3-[(2S)-2-methoxy-2-phenylacetyl]decahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1549959
• LogD (pH = 7.4): 1.1549963
• Log P: 1.1549963
• 摩尔折射率: 94.7188 cm^3
• 极化性: 37.032375 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.13
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3