2-[(4aS,8aR)-4a-(hydroxymethyl)-decahydro-1,6-naphthyridin-6-yl]-N-(1,5-dimethyl-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 330260
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: c1(c(n(nc1)C)C)NC(=O)CN1C[C@@]2([C@H](NCCC2)CC1)CO
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)CC(=O)Nc1cnn(c1C)C
• InChI: InChI=1S/C16H27N5O2/c1-12-13(8-18-20(12)2)19-15(23)9-21-7-4-14-16(10-21,11-22)5-3-6-17-14/h8,14,17,22H,3-7,9-11H2,1-2H3,(H,19,23)/t14-,16-/m1/s1
• InChIKey: SRGIVBCKFOANOD-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aS,8aR)-4a-(hydroxymethyl)-decahydro-1,6-naphthyridin-6-yl]-N-(1,5-dimethyl-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: 2-[(4aS,8aR)-4a-(hydroxymethyl)-octahydro-1,6-naphthyridin-6-yl]-N-(1,5-dimethylpyrazol-4-yl)acetamide
• 别名: N-(1,5-dimethyl-1H-pyrazol-4-yl)-2-[(4aS*,8aR*)-4a-(hydroxymethyl)octahydro-1,6-naphthyridin-6(2H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.549171
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.343716
• LogD (pH = 7.4): -3.4446273
• Log P: -1.1061994
• 摩尔折射率: 101.9629 cm^3
• 极化性: 34.34841 Å^3
• 极化表面积: 82.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.17
• LOG S: -3.0
• 极化表面积: 82.42 Å^2
• 可自由旋转的化学键: 4