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

• ChemBase编号: 737415
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: N1(C(=O)c2c(=O)[nH]c(nc2)C)[C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-13-22-11-16(20(26)23-13)21(27)25-12-17(14-5-3-2-4-6-14)19-18(25)15-7-9-24(19)10-8-15/h2-6,11,15,17-19H,7-10,12H2,1H3,(H,22,23,26)/t17-,18+,19+/m0/s1
• InChIKey: BIBLPFZCWHLDSV-IPMKNSEASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.114874
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1784399
• LogD (pH = 7.4): -0.42825276
• Log P: 0.30400437
• 摩尔折射率: 102.0879 cm^3
• 极化性: 39.46701 Å^3
• 极化表面积: 65.01 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: 0.85
• LOG S: -2.58
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2