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

• ChemBase编号: 480861
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C23H31N3O2/c1-15-20-10-19(28-2)8-9-21(20)24-22(15)23(27)26-13-17-6-7-18(14-26)25(12-17)11-16-4-3-5-16/h8-10,16-18,24H,3-7,11-14H2,1-2H3/t17-,18-/m1/s1
• InChIKey: PHELPSKHWGFVCX-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.791065
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.034825847
• LogD (pH = 7.4): 1.398095
• Log P: 3.288103
• 摩尔折射率: 111.8127 cm^3
• 极化性: 44.101795 Å^3
• 极化表面积: 48.57 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: 1
• Log P: 2.54
• LOG S: -4.15
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 4