(4aS,8aR)-1-(3-hydroxypropyl)-6-[2-(methylsulfanyl)acetyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 481065
• 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(C(=O)CSC)CC2)CCC1=O)CCCO
• Canonical SMILES: CSCC(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCCO
• InChI: InChI=1S/C14H24N2O3S/c1-20-10-14(19)15-7-5-12-11(9-15)3-4-13(18)16(12)6-2-8-17/h11-12,17H,2-10H2,1H3/t11-,12+/m0/s1
• InChIKey: YKVDUDMVACPNBP-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-hydroxypropyl)-6-[2-(methylsulfanyl)acetyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(3-hydroxypropyl)-6-[2-(methylsulfanyl)acetyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(3-hydroxypropyl)-6-[(methylthio)acetyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.932507
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.074239
• LogD (pH = 7.4): -1.0742385
• Log P: -1.0742385
• 摩尔折射率: 80.2596 cm^3
• 极化性: 31.196484 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.06
• LOG S: -2.75
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5