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

• ChemBase编号: 453238
• 分子式: C20H26ClN3O2
• 平均质量: 375.89234
• 单一同位素质量: 375.17135477
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1[nH]c2c(c1C)cc(cc2)Cl
• InChI: InChI=1S/C20H26ClN3O2/c1-13-17-9-15(21)4-6-18(17)22-19(13)20(25)24-11-14-3-5-16(12-24)23(10-14)7-8-26-2/h4,6,9,14,16,22H,3,5,7-8,10-12H2,1-2H3/t14-,16-/m1/s1
• InChIKey: SDWHKHRNUPGLMH-GDBMZVCRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.401558
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.09287654
• LogD (pH = 7.4): 1.8661997
• Log P: 2.7776976
• 摩尔折射率: 104.6548 cm^3
• 极化性: 41.173294 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: 1.69
• LOG S: -3.38
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 4