2-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-5-methoxy-1-methyl-1H-indole

• ChemBase编号: 536891
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c1(C(=O)N2[C@H]3C[C@H](N(C3)Cc3ccccc3)C2)n(c2c(c1)cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N1C[C@@H]2C[C@H]1CN2Cc1ccccc1
• InChI: InChI=1S/C23H25N3O2/c1-24-21-9-8-20(28-2)10-17(21)11-22(24)23(27)26-15-18-12-19(26)14-25(18)13-16-6-4-3-5-7-16/h3-11,18-19H,12-15H2,1-2H3/t18-,19-/m0/s1
• InChIKey: MVWXDLAGUFFNHE-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-5-methoxy-1-methyl-1H-indole
• IUPAC传统名: 2-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-5-methoxy-1-methylindole
• 别名: 2-{[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]hept-2-yl]carbonyl}-5-methoxy-1-methyl-1H-indole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.99663377
• LogD (pH = 7.4): 2.611099
• Log P: 2.9355679
• 摩尔折射率: 110.1532 cm^3
• 极化性: 43.38068 Å^3
• 极化表面积: 37.71 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: 3
• 质子供体: 0
• Log P: 1.61
• LOG S: -3.31
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 4