2-[(4aS,8aR)-1-[3-(methylsulfanyl)propyl]-2-oxo-decahydro-1,6-naphthyridin-6-yl]acetic acid

• ChemBase编号: 792832
• 分子式: C14H24N2O3S
• 平均质量: 300.41696
• 单一同位素质量: 300.15076364
• SMILES: N1([C@H]2[C@H](CN(CC(=O)O)CC2)CCC1=O)CCCSC
• Canonical SMILES: CSCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)CC(=O)O
• InChI: InChI=1S/C14H24N2O3S/c1-20-8-2-6-16-12-5-7-15(10-14(18)19)9-11(12)3-4-13(16)17/h11-12H,2-10H2,1H3,(H,18,19)/t11-,12+/m0/s1
• InChIKey: UTGNLWHDGOZSCW-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aS,8aR)-1-[3-(methylsulfanyl)propyl]-2-oxo-decahydro-1,6-naphthyridin-6-yl]acetic acid
• IUPAC传统名: [(4aS,8aR)-1-[3-(methylsulfanyl)propyl]-2-oxo-hexahydro-3H-1,6-naphthyridin-6-yl]acetic acid
• 别名: [(4aS*,8aR*)-1-[3-(methylthio)propyl]-2-oxooctahydro-1,6-naphthyridin-6(2H)-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.605787
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5281868
• LogD (pH = 7.4): -2.5305574
• Log P: -2.528222
• 摩尔折射率: 80.2724 cm^3
• 极化性: 31.395798 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.18
• LOG S: -4.47
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6