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

• ChemBase编号: 321440
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)C)cn(c2c1cccc2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cn(c2c1cccc2)C
• InChI: InChI=1S/C18H23N3O/c1-19-9-13-7-8-14(11-19)21(10-13)18(22)16-12-20(2)17-6-4-3-5-15(16)17/h3-6,12-14H,7-11H2,1-2H3/t13-,14+/m0/s1
• InChIKey: DONNDKUDKGKSKW-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.86984766
• LogD (pH = 7.4): 0.8802659
• Log P: 2.0108821
• 摩尔折射率: 88.7845 cm^3
• 极化性: 34.955894 Å^3
• 极化表面积: 28.48 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: 2
• 质子供体: 0
• Log P: 1.47
• LOG S: -2.62
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 1