4-methyl-5-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]pyrimidin-2-amine

• ChemBase编号: 703086
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: N1(C(=O)c2c(nc(nc2)N)C)[C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1
• Canonical SMILES: Nc1ncc(c(n1)C)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C21H25N5O/c1-13-16(11-23-21(22)24-13)20(27)26-12-17(14-5-3-2-4-6-14)19-18(26)15-7-9-25(19)10-8-15/h2-6,11,15,17-19H,7-10,12H2,1H3,(H2,22,23,24)/t17-,18+,19+/m0/s1
• InChIKey: WOADFAOEHWSMIN-IPMKNSEASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.988482
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3255503
• LogD (pH = 7.4): 0.44897828
• Log P: 1.2659365
• 摩尔折射率: 105.8803 cm^3
• 极化性: 39.785984 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.16
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 2