(1R,5R)-3-(2,3-dimethyl-1H-indole-5-carbonyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 523311
• 分子式: C23H31N3O
• 平均质量: 365.51174
• 单一同位素质量: 365.24671263
• SMILES: N1(C(=O)c2cc3c(c([nH]c3cc2)C)C)C[C@@H]2N(C[C@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccc2c(c1)c(C)c([nH]2)C)C
• InChI: InChI=1S/C23H31N3O/c1-15(2)9-10-25-12-18-5-7-20(25)14-26(13-18)23(27)19-6-8-22-21(11-19)16(3)17(4)24-22/h6,8-9,11,18,20,24H,5,7,10,12-14H2,1-4H3/t18-,20-/m1/s1
• InChIKey: ZSFLGOBRZRGADU-UYAOXDASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.125872
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1308576
• LogD (pH = 7.4): 2.9017723
• Log P: 3.8614347
• 摩尔折射率: 113.1969 cm^3
• 极化性: 43.864315 Å^3
• 极化表面积: 39.34 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: 2
• 质子供体: 1
• Log P: 3.81
• LOG S: -5.12
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 3