(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(1H-indole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 475550
• 分子式: C25H27N3O
• 平均质量: 385.50138
• 单一同位素质量: 385.2154125
• SMILES: N1(C(=O)c2[nH]c3c(c2)cccc3)[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C25H27N3O/c29-25(24-13-20-7-3-4-8-23(20)26-24)28-15-17-9-10-21(28)16-27(14-17)22-11-18-5-1-2-6-19(18)12-22/h1-8,13,17,21-22,26H,9-12,14-16H2/t17-,21+/m0/s1
• InChIKey: LEISVRGITGGVJS-LAUBAEHRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.322418
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.6386445
• LogD (pH = 7.4): 2.2494
• Log P: 3.819997
• 摩尔折射率: 116.1127 cm^3
• 极化性: 45.614613 Å^3
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.55
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 2