7-{[(4aS,8aR)-4a-(hydroxymethyl)-decahydro-1,6-naphthyridin-6-yl]methyl}-2-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

• ChemBase编号: 770057
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: n12c(nc(cc1=O)CN1C[C@@]3([C@H](NCCC3)CC1)CO)sc(c2)C
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)Cc1cc(=O)n2c(n1)sc(c2)C
• InChI: InChI=1S/C17H24N4O2S/c1-12-8-21-15(23)7-13(19-16(21)24-12)9-20-6-3-14-17(10-20,11-22)4-2-5-18-14/h7-8,14,18,22H,2-6,9-11H2,1H3/t14-,17-/m1/s1
• InChIKey: MZXCPCKSTONJQQ-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[(4aS,8aR)-4a-(hydroxymethyl)-decahydro-1,6-naphthyridin-6-yl]methyl}-2-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• IUPAC传统名: 7-{[(4aS,8aR)-4a-(hydroxymethyl)-octahydro-1,6-naphthyridin-6-yl]methyl}-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• 别名: 7-{[(4aS*,8aR*)-4a-(hydroxymethyl)octahydro-1,6-naphthyridin-6(2H)-yl]methyl}-2-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

理论计算性质

JChem

• Acid pKa: 15.023993
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1603458
• LogD (pH = 7.4): -2.1477137
• Log P: 0.33559868
• 摩尔折射率: 98.1904 cm^3
• 极化性: 37.35099 Å^3
• 极化表面积: 68.17 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: 2
• Log P: -0.2
• LOG S: -2.88
• 极化表面积: 69.87 Å^2
• 可自由旋转的化学键: 3