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

• ChemBase编号: 710996
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)c1cc(ncn1)N(C)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1ncnc(c1)N(C)C
• InChI: InChI=1S/C22H29N5O/c1-25(2)19-12-20(24-14-23-19)27-13-18(15-4-6-17(28-3)7-5-15)22-21(27)16-8-10-26(22)11-9-16/h4-7,12,14,16,18,21-22H,8-11,13H2,1-3H3/t18-,21+,22+/m0/s1
• InChIKey: NKDALHIPHGCUCB-VLCRHTCISA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-N,N-dimethylpyrimidin-4-amine
• IUPAC传统名: 6-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-N,N-dimethylpyrimidin-4-amine
• 别名: 6-[(3R*,3aR*,7aR*)-3-(4-methoxyphenyl)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: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.5833851
• LogD (pH = 7.4): 1.9169273
• Log P: 3.2340453
• 摩尔折射率: 113.718 cm^3
• 极化性: 42.437992 Å^3
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.43
• LOG S: -3.89
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 4