1-[(4aS,8aR)-4a-(hydroxymethyl)-decahydro-1,6-naphthyridin-6-yl]-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 365736
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: [C@]12(CN(C(=O)CCc3cn(nc3)C)CC[C@H]1NCCC2)CO
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)C(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C16H26N4O2/c1-19-10-13(9-18-19)3-4-15(22)20-8-5-14-16(11-20,12-21)6-2-7-17-14/h9-10,14,17,21H,2-8,11-12H2,1H3/t14-,16-/m1/s1
• InChIKey: OMDVOEUGPFMNNY-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aS,8aR)-4a-(hydroxymethyl)-decahydro-1,6-naphthyridin-6-yl]-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[(4aS,8aR)-4a-(hydroxymethyl)-octahydro-1,6-naphthyridin-6-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
• 别名: [(4aS*,8aR*)-6-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

理论计算性质

JChem

• 极化性: 32.904694 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.023187
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.7725582
• LogD (pH = 7.4): -2.8760931
• Log P: -0.5704697
• 摩尔折射率: 96.0454 cm^3

Provided by Chembridge

• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: -0.34
• LOG S: -2.45