(4aS,8aR)-6-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase编号: 389742
• 分子式: C17H24FN5O3
• 平均质量: 365.4025632
• 单一同位素质量: 365.18631787
• SMILES: n1c(N2C[C@]3(C(=O)O)[C@H](NCCC3)CC2)ncc(c1N1CCOCC1)F
• Canonical SMILES: OC(=O)[C@@]12CCCN[C@@H]2CCN(C1)c1ncc(c(n1)N1CCOCC1)F
• InChI: InChI=1S/C17H24FN5O3/c18-12-10-20-16(21-14(12)22-6-8-26-9-7-22)23-5-2-13-17(11-23,15(24)25)3-1-4-19-13/h10,13,19H,1-9,11H2,(H,24,25)/t13-,17+/m1/s1
• InChIKey: QHUSILWEHJDJPC-DYVFJYSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9901261
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.3448966
• LogD (pH = 7.4): -1.2322417
• Log P: -1.2326573
• 摩尔折射率: 94.6322 cm^3
• 极化性: 35.11421 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: 2.16
• LOG S: -5.78
• 极化表面积: 90.82 Å^2
• 可自由旋转的化学键: 3