5-{[(1R,2S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 334931
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: N12[C@H]([C@H]3CN(Cc4c(=O)[nH]c(=O)[nH]c4)C[C@H](C2)C3)CCCC1=O
• Canonical SMILES: O=c1[nH]cc(c(=O)[nH]1)CN1C[C@H]2C[C@H](C1)[C@H]1N(C2)C(=O)CCC1
• InChI: InChI=1S/C16H22N4O3/c21-14-3-1-2-13-11-4-10(7-20(13)14)6-19(8-11)9-12-5-17-16(23)18-15(12)22/h5,10-11,13H,1-4,6-9H2,(H2,17,18,22,23)/t10?,11?,13-/m0/s1
• InChIKey: MLSKIFCYDKKPKF-XIVSLSHWSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(1R,2S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-11-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{[(1R,2S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-11-yl]methyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{[(5R,11aS)-8-oxooctahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(4H)-yl]methyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.747458
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.1692095
• LogD (pH = 7.4): -2.511779
• Log P: -1.3759842
• 摩尔折射率: 83.4761 cm^3
• 极化性: 32.25531 Å^3
• 极化表面积: 81.75 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: 2
• Log P: -0.1
• LOG S: -2.75
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 2