6-{[(4aS,8aR)-4a-(hydroxymethyl)-decahydro-1,6-naphthyridin-6-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 415235
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: [nH]1c(=O)[nH]c(cc1=O)CN1C[C@@]2([C@H](NCCC2)CC1)CO
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)Cc1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C14H22N4O3/c19-9-14-3-1-4-15-11(14)2-5-18(8-14)7-10-6-12(20)17-13(21)16-10/h6,11,15,19H,1-5,7-9H2,(H2,16,17,20,21)/t11-,14-/m1/s1
• InChIKey: IUJWDQJCNXDYHJ-BXUZGUMPSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(4aS,8aR)-4a-(hydroxymethyl)-decahydro-1,6-naphthyridin-6-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-{[(4aS,8aR)-4a-(hydroxymethyl)-octahydro-1,6-naphthyridin-6-yl]methyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-{[(4aS*,8aR*)-4a-(hydroxymethyl)octahydro-1,6-naphthyridin-6(2H)-yl]methyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 10.147064
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -5.460674
• LogD (pH = 7.4): -4.176341
• Log P: -2.4351435
• 摩尔折射率: 78.6187 cm^3
• 极化性: 30.223816 Å^3
• 极化表面积: 93.7 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: 5
• 质子供体: 4
• Log P: -0.27
• LOG S: -2.43
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 3