(4aS,8aR)-6-[(trimethyl-1H-pyrazol-4-yl)sulfonyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase编号: 338053
• 分子式: C15H24N4O4S
• 平均质量: 356.44046
• 单一同位素质量: 356.15182627
• SMILES: S(=O)(=O)(c1c(nn(c1C)C)C)N1C[C@]2(C(=O)O)[C@@H](CC1)NCCC2
• Canonical SMILES: Cn1nc(c(c1C)S(=O)(=O)N1CC[C@@H]2[C@@](C1)(CCCN2)C(=O)O)C
• InChI: InChI=1S/C15H24N4O4S/c1-10-13(11(2)18(3)17-10)24(22,23)19-8-5-12-15(9-19,14(20)21)6-4-7-16-12/h12,16H,4-9H2,1-3H3,(H,20,21)/t12-,15+/m1/s1
• InChIKey: SUACQQRQCGVALW-DOMZBBRYSA-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-naphthyridine-4a-carboxylic acid
• IUPAC传统名: (4aS,8aR)-6-(trimethylpyrazol-4-ylsulfonyl)-octahydro-1,6-naphthyridine-4a-carboxylic acid
• 别名: (4aS*,8aR*)-6-[(1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9194221
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.9088778
• LogD (pH = 7.4): -2.9084044
• Log P: -2.9081213
• 摩尔折射率: 100.1562 cm^3
• 极化性: 34.98117 Å^3
• 极化表面积: 104.53 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: 6
• 质子供体: 2
• Log P: 1.31
• LOG S: -4.99
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 2