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

• ChemBase编号: 847544
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: N1(c2c(C#N)ccc(n2)C)[C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1
• Canonical SMILES: N#Cc1ccc(nc1N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C23H24N4O2/c1-14-2-3-17(11-24)23(25-14)27-12-18(16-4-5-19-20(10-16)29-13-28-19)22-21(27)15-6-8-26(22)9-7-15/h2-5,10,15,18,21-22H,6-9,12-13H2,1H3/t18-,21+,22+/m0/s1
• InChIKey: LOSTVYDAJAOTNO-VLCRHTCISA-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]-6-methylpyridine-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]-6-methylpyridine-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]-6-methylnicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.40833867
• LogD (pH = 7.4): 2.1821737
• Log P: 3.005753
• 摩尔折射率: 109.7715 cm^3
• 极化性: 42.060307 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: 3.63
• LOG S: -4.39
• 极化表面积: 61.62 Å^2
• 可自由旋转的化学键: 2