(4aS,8aR)-1-[2-(cyclohex-1-en-1-yl)ethyl]-6-[3-(methylsulfanyl)propanoyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 558184
• 分子式: C20H32N2O2S
• 平均质量: 364.54528
• 单一同位素质量: 364.21844927
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCSC)CC2)CCC1=O)CCC1=CCCCC1
• Canonical SMILES: CSCCC(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCC1=CCCCC1
• InChI: InChI=1S/C20H32N2O2S/c1-25-14-11-19(23)21-12-10-18-17(15-21)7-8-20(24)22(18)13-9-16-5-3-2-4-6-16/h5,17-18H,2-4,6-15H2,1H3/t17-,18+/m0/s1
• InChIKey: RNHKLBGDWKRFQY-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(cyclohex-1-en-1-yl)ethyl]-6-[3-(methylsulfanyl)propanoyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(cyclohex-1-en-1-yl)ethyl]-6-[3-(methylsulfanyl)propanoyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(2-cyclohex-1-en-1-ylethyl)-6-[3-(methylthio)propanoyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0757904
• LogD (pH = 7.4): 2.0757911
• Log P: 2.0757911
• 摩尔折射率: 104.9759 cm^3
• 极化性: 40.614346 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.61
• LOG S: -4.94
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6