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

• ChemBase编号: 631723
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N1(C(=O)c2cc3[nH]ccc3cc2)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C19H25N3O2/c1-24-9-8-21-11-14-2-5-17(21)13-22(12-14)19(23)16-4-3-15-6-7-20-18(15)10-16/h3-4,6-7,10,14,17,20H,2,5,8-9,11-13H2,1H3/t14-,17-/m1/s1
• InChIKey: JXYOJHVBPRCMCZ-RHSMWYFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.055692
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.927173
• LogD (pH = 7.4): 0.8466423
• Log P: 1.7402304
• 摩尔折射率: 94.9313 cm^3
• 极化性: 37.54926 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: 0.81
• LOG S: -2.28
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 4