2-[(1S,5R)-6-(2,3-dimethyl-1H-indole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide

• ChemBase编号: 409099
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: N1(C(=O)c2cc3c(c([nH]c3cc2)C)C)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C22H30N4O2/c1-14-15(2)23-20-8-6-17(9-19(14)20)22(28)26-11-16-5-7-18(26)12-25(10-16)13-21(27)24(3)4/h6,8-9,16,18,23H,5,7,10-13H2,1-4H3/t16-,18+/m0/s1
• InChIKey: PBPWOZMRASRZPS-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-(2,3-dimethyl-1H-indole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-6-(2,3-dimethyl-1H-indole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• 别名: 2-{(1S*,5R*)-6-[(2,3-dimethyl-1H-indol-5-yl)carbonyl]-3,6-diazabicyclo[3.2.2]non-3-yl}-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 17.1243
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.017712975
• LogD (pH = 7.4): 1.4312348
• Log P: 1.6185815
• 摩尔折射率: 111.7789 cm^3
• 极化性: 43.426037 Å^3
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.33
• LOG S: -3.12
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 3