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

• ChemBase编号: 721839
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)c1cc(ncn1)N
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1ncnc(c1)N
• InChI: InChI=1S/C20H25N5O/c1-26-15-4-2-13(3-5-15)16-11-25(18-10-17(21)22-12-23-18)19-14-6-8-24(9-7-14)20(16)19/h2-5,10,12,14,16,19-20H,6-9,11H2,1H3,(H2,21,22,23)/t16-,19+,20+/m0/s1
• InChIKey: LJRNSFGKRMQPDK-PWIZWCRZSA-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]pyrimidin-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]pyrimidin-4-amine
• 别名: 6-[(3R*,3aR*,7aR*)-3-(4-methoxyphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7444386
• LogD (pH = 7.4): 0.9407763
• Log P: 2.2970755
• 摩尔折射率: 103.9898 cm^3
• 极化性: 38.75513 Å^3
• 极化表面积: 67.51 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: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -2.89
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 3