(4aS,8aR)-6-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 621012
• 分子式: C19H25N3O4S
• 平均质量: 391.4845
• 单一同位素质量: 391.1565773
• SMILES: N1([C@H]2[C@H](CN(C(=O)CN3C(=O)OCC3)CC2)CCC1=O)CCc1sccc1
• Canonical SMILES: O=C(N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1cccs1)CN1CCOC1=O
• InChI: InChI=1S/C19H25N3O4S/c23-17-4-3-14-12-20(18(24)13-21-9-10-26-19(21)25)7-6-16(14)22(17)8-5-15-2-1-11-27-15/h1-2,11,14,16H,3-10,12-13H2/t14-,16+/m0/s1
• InChIKey: IBOHNHTXDQAEFO-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-1-[2-(thiophen-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(2-oxo-1,3-oxazolidin-3-yl)acetyl]-1-[2-(2-thienyl)ethyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 18.384726
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.43450356
• LogD (pH = 7.4): 0.43450382
• Log P: 0.43450382
• 摩尔折射率: 100.3444 cm^3
• 极化性: 38.8368 Å^3
• 极化表面积: 70.16 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: 4
• 质子供体: 0
• Log P: 1.4
• LOG S: -3.25
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5