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

• ChemBase编号: 500366
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CN1[C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1
• Canonical SMILES: Cc1[nH]c(=O)[nH]c(=O)c1CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C21H26N4O2/c1-13-16(20(26)23-21(27)22-13)11-25-12-17(14-5-3-2-4-6-14)19-18(25)15-7-9-24(19)10-8-15/h2-6,15,17-19H,7-12H2,1H3,(H2,22,23,26,27)/t17-,18+,19+/m0/s1
• InChIKey: JKDXHVBONHYUDM-IPMKNSEASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.713607
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8154097
• LogD (pH = 7.4): -1.7018899
• Log P: 0.27454522
• 摩尔折射率: 104.6953 cm^3
• 极化性: 40.186935 Å^3
• 极化表面积: 64.68 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: 2
• Log P: 2.46
• LOG S: -3.97
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 3