(4aS,8aR)-6-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[3-(methylsulfanyl)propyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 668554
• 分子式: C18H30N4OS
• 平均质量: 350.522
• 单一同位素质量: 350.2140326
• SMILES: c1(c([nH]nc1C)C)CN1C[C@H]2[C@H](N(C(=O)CC2)CCCSC)CC1
• Canonical SMILES: CSCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H30N4OS/c1-13-16(14(2)20-19-13)12-21-9-7-17-15(11-21)5-6-18(23)22(17)8-4-10-24-3/h15,17H,4-12H2,1-3H3,(H,19,20)/t15-,17+/m0/s1
• InChIKey: UFDBAHCODPRJBD-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[3-(methylsulfanyl)propyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[3-(methylsulfanyl)propyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[3-(methylthio)propyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.047311
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9470371
• LogD (pH = 7.4): -0.2430889
• Log P: 1.0832597
• 摩尔折射率: 102.229 cm^3
• 极化性: 38.9348 Å^3
• 极化表面积: 52.23 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: 1.99
• LOG S: -3.46
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6