(5s,7s)-2-(3,4-dimethoxyphenyl)-5-methyl-7-phenyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase编号: 211277
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: [C@]12(C(=O)[C@@]3(CN(C(N(C1)C3)c1cc(c(cc1)OC)OC)C2)C)c1ccccc1
• Canonical SMILES: COc1ccc(cc1OC)C1N2C[C@@]3(CN1C[C@](C2)(C3=O)c1ccccc1)C
• InChI: InChI=1S/C23H26N2O3/c1-22-12-24-14-23(21(22)26,17-7-5-4-6-8-17)15-25(13-22)20(24)16-9-10-18(27-2)19(11-16)28-3/h4-11,20H,12-15H2,1-3H3/t20?,22-,23+
• InChIKey: XGKIUQMSNVIOLM-BRTIRZTQSA-N

名称和登记号

名称

• IUPAC标准名: (5s,7s)-2-(3,4-dimethoxyphenyl)-5-methyl-7-phenyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one
• IUPAC传统名: (1S,5R,7S)-2-(3,4-dimethoxyphenyl)-5-methyl-7-phenyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one

登记号

• PubChem SID: 164267187
• PubChem CID: 4837986

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3523142
• LogD (pH = 7.4): 3.726566
• Log P: 3.7342029
• 摩尔折射率: 108.032 cm^3
• 极化性: 42.46639 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds