3-[(2R,3R,6R)-5-[2-(methylamino)pyrimidine-5-carbonyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol

• ChemBase编号: 390600
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)c1cnc(nc1)NC
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O
• InChI: InChI=1S/C21H25N5O2/c1-22-21-23-10-15(11-24-21)20(28)26-12-17(14-3-2-4-16(27)9-14)19-18(26)13-5-7-25(19)8-6-13/h2-4,9-11,13,17-19,27H,5-8,12H2,1H3,(H,22,23,24)/t17-,18+,19+/m0/s1
• InChIKey: WLDHKQAXPCKZAF-IPMKNSEASA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2R,3R,6R)-5-[2-(methylamino)pyrimidine-5-carbonyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• IUPAC传统名: 3-[(2R,3R,6R)-5-[2-(methylamino)pyrimidine-5-carbonyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• 别名: 3-((3R*,3aR*,7aR*)-1-{[2-(methylamino)pyrimidin-5-yl]carbonyl}octahydro-4,7-ethanopyrrolo[3,2-b]pyridin-3-yl)phenol

理论计算性质

JChem

• Acid pKa: 9.456174
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1351535
• LogD (pH = 7.4): 0.5896829
• Log P: 0.97480047
• 摩尔折射率: 108.7631 cm^3
• 极化性: 40.476078 Å^3
• 极化表面积: 81.59 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: 2
• Log P: 0.23
• LOG S: -2.89
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 3