6-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2,3,4,9-tetrahydro-1H-carbazole

• ChemBase编号: 434046
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: N1(C(=O)c2cc3c4c([nH]c3cc2)CCCC4)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C23H31N3O2/c1-28-11-10-25-13-16-6-8-18(25)15-26(14-16)23(27)17-7-9-22-20(12-17)19-4-2-3-5-21(19)24-22/h7,9,12,16,18,24H,2-6,8,10-11,13-15H2,1H3/t16-,18-/m1/s1
• InChIKey: MDKCGTFZJKKSPK-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2,3,4,9-tetrahydro-1H-carbazole
• IUPAC传统名: 3-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-6,7,8,9-tetrahydro-5H-carbazole
• 别名: 6-{[(1R*,5R*)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-2,3,4,9-tetrahydro-1H-carbazole

理论计算性质

JChem

• Acid pKa: 16.825974
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.30163187
• LogD (pH = 7.4): 2.07566
• Log P: 2.9565783
• 摩尔折射率: 112.445 cm^3
• 极化性: 44.029316 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: 2.5
• LOG S: -4.12
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 4