1-[(4aS,8aR)-1-[3-(methylsulfanyl)propyl]-2-oxo-decahydro-1,6-naphthyridine-6-carbonyl]cyclopropane-1-carboxamide

• ChemBase编号: 695765
• 分子式: C17H27N3O3S
• 平均质量: 353.47958
• 单一同位素质量: 353.17731274
• SMILES: C1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCCSC)CC2)(CC1)C(=O)N
• Canonical SMILES: CSCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C17H27N3O3S/c1-24-10-2-8-20-13-5-9-19(11-12(13)3-4-14(20)21)16(23)17(6-7-17)15(18)22/h12-13H,2-11H2,1H3,(H2,18,22)/t12-,13+/m0/s1
• InChIKey: ABEZXBAYAQBCFU-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aS,8aR)-1-[3-(methylsulfanyl)propyl]-2-oxo-decahydro-1,6-naphthyridine-6-carbonyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-[(4aS,8aR)-1-[3-(methylsulfanyl)propyl]-2-oxo-hexahydro-3H-1,6-naphthyridine-6-carbonyl]cyclopropane-1-carboxamide
• 别名: 1-{[(4aS*,8aR*)-1-[3-(methylthio)propyl]-2-oxooctahydro-1,6-naphthyridin-6(2H)-yl]carbonyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.876625
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3288745
• LogD (pH = 7.4): -0.32887405
• Log P: -0.32887405
• 摩尔折射率: 93.8986 cm^3
• 极化性: 36.586296 Å^3
• 极化表面积: 83.71 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: 3
• 质子供体: 1
• Log P: -0.52
• LOG S: -2.64
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 6