[(4aS,8aR)-6-[(trimethyl-1H-pyrazol-4-yl)sulfonyl]-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase编号: 743205
• 分子式: C15H26N4O3S
• 平均质量: 342.45694
• 单一同位素质量: 342.17256171
• SMILES: S(=O)(=O)(c1c(nn(c1C)C)C)N1C[C@@]2([C@@H](CC1)NCCC2)CO
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)S(=O)(=O)c1c(C)nn(c1C)C
• InChI: InChI=1S/C15H26N4O3S/c1-11-14(12(2)18(3)17-11)23(21,22)19-8-5-13-15(9-19,10-20)6-4-7-16-13/h13,16,20H,4-10H2,1-3H3/t13-,15-/m1/s1
• InChIKey: NMZQAIPVTGWKDC-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: [(4aS,8aR)-6-[(trimethyl-1H-pyrazol-4-yl)sulfonyl]-decahydro-1,6-naphthyridin-4a-yl]methanol
• IUPAC传统名: [(4aS,8aR)-6-(trimethylpyrazol-4-ylsulfonyl)-octahydro-1,6-naphthyridin-4a-yl]methanol
• 别名: [(4aS*,8aR*)-6-[(1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl]octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.021588
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.1107564
• LogD (pH = 7.4): -3.212082
• Log P: -0.9088818
• 摩尔折射率: 100.2137 cm^3
• 极化性: 35.027905 Å^3
• 极化表面积: 87.46 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: 5
• 质子供体: 2
• Log P: 0.63
• LOG S: -1.23
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 2