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

• ChemBase编号: 514453
• 分子式: C23H31N5O
• 平均质量: 393.52514
• 单一同位素质量: 393.25286064
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)Cc1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C23H31N5O/c1-3-24-23-25-12-16(13-26-23)14-28-15-20(17-4-6-19(29-2)7-5-17)22-21(28)18-8-10-27(22)11-9-18/h4-7,12-13,18,20-22H,3,8-11,14-15H2,1-2H3,(H,24,25,26)/t20-,21+,22+/m0/s1
• InChIKey: AJSDZKJIBVUJRJ-BHDDXSALSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.006992
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2781086
• LogD (pH = 7.4): 0.2359429
• Log P: 2.2788115
• 摩尔折射率: 117.6649 cm^3
• 极化性: 44.67644 Å^3
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.12
• LOG S: -2.87
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 6