(4aS,8aR)-6-(2-methoxyethyl)-1-{[2-(methylsulfanyl)phenyl]methyl}-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase编号: 435263
• 分子式: C20H30N2O3S
• 平均质量: 378.5288
• 单一同位素质量: 378.19771383
• SMILES: [C@@]12([C@H](N(Cc3c(SC)cccc3)CCC2)CCN(C1)CCOC)C(=O)O
• Canonical SMILES: COCCN1CC[C@@H]2[C@@](C1)(CCCN2Cc1ccccc1SC)C(=O)O
• InChI: InChI=1S/C20H30N2O3S/c1-25-13-12-21-11-8-18-20(15-21,19(23)24)9-5-10-22(18)14-16-6-3-4-7-17(16)26-2/h3-4,6-7,18H,5,8-15H2,1-2H3,(H,23,24)/t18-,20+/m1/s1
• InChIKey: BOFHNHOMPXPIFD-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(2-methoxyethyl)-1-{[2-(methylsulfanyl)phenyl]methyl}-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC传统名: (4aS,8aR)-6-(2-methoxyethyl)-1-{[2-(methylsulfanyl)phenyl]methyl}-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid
• 别名: (4aS*,8aR*)-6-(2-methoxyethyl)-1-[2-(methylthio)benzyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8851047
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2205226
• LogD (pH = 7.4): -0.52566445
• Log P: -0.11495223
• 摩尔折射率: 107.2001 cm^3
• 极化性: 41.947998 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.78
• LOG S: -6.4
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7