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

• ChemBase编号: 648273
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: N1(C(=O)c2c(CC)cccc2)C[C@@H]2[C@H]3N(C(=O)CCC3)C[C@@H](C1)C2
• Canonical SMILES: CCc1ccccc1C(=O)N1C[C@H]2C[C@H](C1)[C@H]1N(C2)C(=O)CCC1
• InChI: InChI=1S/C20H26N2O2/c1-2-15-6-3-4-7-17(15)20(24)21-11-14-10-16(13-21)18-8-5-9-19(23)22(18)12-14/h3-4,6-7,14,16,18H,2,5,8-13H2,1H3/t14?,16?,18-/m0/s1
• InChIKey: KOADNEXZGSJVAM-PVARCSIZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.204852
• LogD (pH = 7.4): 2.2048528
• Log P: 2.204853
• 摩尔折射率: 94.2202 cm^3
• 极化性: 36.044624 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.36
• LOG S: -2.74
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2