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

• ChemBase编号: 782094
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)Cc1cn(c(c1)C#N)C
• Canonical SMILES: N#Cc1cc(cn1C)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H26N4O2/c1-25-11-15(8-18(25)10-24)12-27-13-19(17-2-3-20-21(9-17)29-14-28-20)23-22(27)16-4-6-26(23)7-5-16/h2-3,8-9,11,16,19,22-23H,4-7,12-14H2,1H3/t19-,22+,23+/m0/s1
• InChIKey: MJXADJRFDCVVFJ-WWPVKYPJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9609694
• LogD (pH = 7.4): 0.49670362
• Log P: 2.554512
• 摩尔折射率: 110.6705 cm^3
• 极化性: 42.8873 Å^3
• 极化表面积: 53.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.08
• 极化表面积: 53.66 Å^2
• 可自由旋转的化学键: 3