(4aS,8aR)-6-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase编号: 686357
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: [C@@]12(C(=O)O)CN(Cc3cc(c(cc3)OC)COCC)CC[C@H]1NCCC2
• Canonical SMILES: CCOCc1cc(ccc1OC)CN1CC[C@@H]2[C@@](C1)(CCCN2)C(=O)O
• InChI: InChI=1S/C20H30N2O4/c1-3-26-13-16-11-15(5-6-17(16)25-2)12-22-10-7-18-20(14-22,19(23)24)8-4-9-21-18/h5-6,11,18,21H,3-4,7-10,12-14H2,1-2H3,(H,23,24)/t18-,20+/m1/s1
• InChIKey: XFTPFVUWCPDQKH-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC传统名: (4aS,8aR)-6-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}-octahydro-1,6-naphthyridine-4a-carboxylic acid
• 别名: (4aS*,8aR*)-6-[3-(ethoxymethyl)-4-methoxybenzyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.5631094
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.7640939
• LogD (pH = 7.4): -1.1048932
• Log P: -0.7439445
• 摩尔折射率: 100.8819 cm^3
• 极化性: 39.579212 Å^3
• 极化表面积: 71.03 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: 6
• 质子供体: 2
• Log P: 2.35
• LOG S: -5.92
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 7