(1S,5R)-6-(5-methoxy-1-methyl-1H-indole-2-carbonyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 507152
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)C)n(c2c(c1)cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C
• InChI: InChI=1S/C19H25N3O2/c1-20-10-13-4-5-15(12-20)22(11-13)19(23)18-9-14-8-16(24-3)6-7-17(14)21(18)2/h6-9,13,15H,4-5,10-12H2,1-3H3/t13-,15+/m0/s1
• InChIKey: QXNADFKNJHVZON-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(5-methoxy-1-methyl-1H-indole-2-carbonyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(5-methoxy-1-methylindole-2-carbonyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(5-methoxy-1-methyl-1H-indol-2-yl)carbonyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9639286
• LogD (pH = 7.4): 0.8065033
• Log P: 1.7732118
• 摩尔折射率: 95.1252 cm^3
• 极化性: 37.454613 Å^3
• 极化表面积: 37.71 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: 3
• 质子供体: 0
• Log P: 1.01
• LOG S: -2.45
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 2