(4aS,8aR)-6-[6-(morpholin-4-yl)pyrimidin-4-yl]-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase编号: 775519
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: [C@]12(CN(c3cc(N4CCOCC4)ncn3)CC[C@H]1NCCC2)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CCCN[C@@H]2CCN(C1)c1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C17H25N5O3/c23-16(24)17-3-1-4-18-13(17)2-5-22(11-17)15-10-14(19-12-20-15)21-6-8-25-9-7-21/h10,12-13,18H,1-9,11H2,(H,23,24)/t13-,17+/m1/s1
• InChIKey: MABIKRUJONOHOB-DYVFJYSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.980031
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.7470505
• LogD (pH = 7.4): -1.5670508
• Log P: -1.4814918
• 摩尔折射率: 94.7833 cm^3
• 极化性: 35.355614 Å^3
• 极化表面积: 90.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.18
• LOG S: -3.96
• 极化表面积: 90.82 Å^2
• 可自由旋转的化学键: 3