2-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-4,6-dimethylpyridine-3-carbonitrile

• ChemBase编号: 696200
• 分子式: C24H26N4O2
• 平均质量: 402.48884
• 单一同位素质量: 402.20557609
• SMILES: N1(c2c(c(cc(n2)C)C)C#N)[C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1
• Canonical SMILES: N#Cc1c(C)cc(nc1N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C24H26N4O2/c1-14-9-15(2)26-24(18(14)11-25)28-12-19(17-3-4-20-21(10-17)30-13-29-20)23-22(28)16-5-7-27(23)8-6-16/h3-4,9-10,16,19,22-23H,5-8,12-13H2,1-2H3/t19-,22+,23+/m0/s1
• InChIKey: LEHFISIEEXDMMH-WWPVKYPJSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-4,6-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 2-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-4,6-dimethylpyridine-3-carbonitrile
• 别名: 2-[(3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]-4,6-dimethylnicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9060437
• LogD (pH = 7.4): 2.6827512
• Log P: 3.5191743
• 摩尔折射率: 114.8127 cm^3
• 极化性: 43.823757 Å^3
• 极化表面积: 61.62 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: 5
• 质子供体: 0
• Log P: 4.09
• LOG S: -4.88
• 极化表面积: 61.62 Å^2
• 可自由旋转的化学键: 2