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

• ChemBase编号: 760878
• 分子式: C17H24FN5O2
• 平均质量: 349.4031632
• 单一同位素质量: 349.19140325
• SMILES: n1c(N2C[C@]3(C(=O)O)[C@H](NCCC3)CC2)ncc(c1N1CCCC1)F
• Canonical SMILES: OC(=O)[C@@]12CCCN[C@@H]2CCN(C1)c1ncc(c(n1)N1CCCC1)F
• InChI: InChI=1S/C17H24FN5O2/c18-12-10-20-16(21-14(12)22-7-1-2-8-22)23-9-4-13-17(11-23,15(24)25)5-3-6-19-13/h10,13,19H,1-9,11H2,(H,24,25)/t13-,17+/m1/s1
• InChIKey: PMEAXSKMLQXPAK-DYVFJYSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: -0.6083978
• 摩尔折射率: 93.0987 cm^3
• 极化性: 34.37069 Å^3
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 2.9912434
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.7299729
• LogD (pH = 7.4): -0.60810024

Provided by Chembridge

• Log P: 3.22
• LOG S: -6.57
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 2