(4aS,8aR)-6-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase编号: 493106
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: [C@@]12(C(=O)O)CN(Cc3cnc(nc3)COC)CC[C@H]1NCCC2
• Canonical SMILES: COCc1ncc(cn1)CN1CC[C@@H]2[C@@](C1)(CCCN2)C(=O)O
• InChI: InChI=1S/C16H24N4O3/c1-23-10-14-18-7-12(8-19-14)9-20-6-3-13-16(11-20,15(21)22)4-2-5-17-13/h7-8,13,17H,2-6,9-11H2,1H3,(H,21,22)/t13-,16+/m1/s1
• InChIKey: DGSSNMUIOVBYJZ-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC传统名: (4aS,8aR)-6-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-octahydro-1,6-naphthyridine-4a-carboxylic acid
• 别名: (4aS*,8aR*)-6-{[2-(methoxymethyl)-5-pyrimidinyl]methyl}octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.246761
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.0522184
• LogD (pH = 7.4): -2.7479444
• Log P: -2.6403816
• 摩尔折射率: 85.8451 cm^3
• 极化性: 33.459602 Å^3
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.27
• LOG S: -3.38
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 5