(1R,2S,9R)-11-(2,3-dihydro-1-benzofuran-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

• ChemBase编号: 368277
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: N12[C@H]([C@H]3CN(C(=O)c4cc5c(OCC5)cc4)C[C@H](C2)C3)CCCC1=O
• Canonical SMILES: O=C(c1ccc2c(c1)CCO2)N1C[C@H]2C[C@H](C1)[C@H]1N(C2)C(=O)CCC1
• InChI: InChI=1S/C20H24N2O3/c23-19-3-1-2-17-16-8-13(11-22(17)19)10-21(12-16)20(24)15-4-5-18-14(9-15)6-7-25-18/h4-5,9,13,16-17H,1-3,6-8,10-12H2/t13?,16?,17-/m0/s1
• InChIKey: ROSPWKVEHWLVMC-IMRCBTMISA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,9R)-11-(2,3-dihydro-1-benzofuran-5-carbonyl)-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• IUPAC传统名: (1R,2S,9R)-11-(2,3-dihydro-1-benzofuran-5-carbonyl)-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• 别名: (1S,5R,11aS)-3-(2,3-dihydro-1-benzofuran-5-ylcarbonyl)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): 1.1290793
• LogD (pH = 7.4): 1.1290802
• Log P: 1.1290802
• 摩尔折射率: 94.3508 cm^3
• 极化性: 36.006367 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.9
• LOG S: -2.45
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 1