2-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-N,N-dimethylpyrimidin-4-amine

• ChemBase编号: 763782
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: N1(c2nc(N(C)C)ccn2)[C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1
• Canonical SMILES: CN(c1ccnc(n1)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C22H27N5O2/c1-25(2)19-5-8-23-22(24-19)27-12-16(15-3-4-17-18(11-15)29-13-28-17)21-20(27)14-6-9-26(21)10-7-14/h3-5,8,11,14,16,20-21H,6-7,9-10,12-13H2,1-2H3/t16-,20+,21+/m0/s1
• InChIKey: FWPDPSKCHKSHSB-ZLGUVYLKSA-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]-N,N-dimethylpyrimidin-4-amine
• 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]-N,N-dimethylpyrimidin-4-amine
• 别名: 2-[(3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]-N,N-dimethylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.0107307015
• LogD (pH = 7.4): 2.1946743
• Log P: 3.0992787
• 摩尔折射率: 112.6542 cm^3
• 极化性: 42.393513 Å^3
• 极化表面积: 53.96 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: 4.36
• LOG S: -4.78
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 3