1-{2-oxo-2-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 695118
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)C(=O)Cn1c(=O)[nH]c(=O)cc1
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C21H24N4O3/c26-17-8-11-24(21(28)22-17)13-18(27)25-12-16(14-4-2-1-3-5-14)20-19(25)15-6-9-23(20)10-7-15/h1-5,8,11,15-16,19-20H,6-7,9-10,12-13H2,(H,22,26,28)/t16-,19+,20+/m0/s1
• InChIKey: HHMADNBINSKRLV-PWIZWCRZSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-oxo-2-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{2-oxo-2-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethyl}-3H-pyrimidine-2,4-dione
• 别名: 1-{2-oxo-2-[(3R*,3aR*,7aR*)-3-phenylhexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]ethyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.7660675
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3820388
• LogD (pH = 7.4): -0.62076443
• Log P: 0.25529063
• 摩尔折射率: 103.6145 cm^3
• 极化性: 39.965458 Å^3
• 极化表面积: 72.96 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: 1.14
• LOG S: -2.95
• 极化表面积: 78.41 Å^2
• 可自由旋转的化学键: 3