(4aR,8aS)-1-[2-(4-methoxyphenyl)ethyl]-6-(3-methylthiophene-2-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 668334
• 分子式: C23H28N2O3S
• 平均质量: 412.54502
• 单一同位素质量: 412.18206377
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)c3c(ccs3)C)CC2)CCC1=O)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)CC[C@H]2[C@@H]1CCN(C2)C(=O)c1sccc1C
• InChI: InChI=1S/C23H28N2O3S/c1-16-11-14-29-22(16)23(27)24-12-10-20-18(15-24)5-8-21(26)25(20)13-9-17-3-6-19(28-2)7-4-17/h3-4,6-7,11,14,18,20H,5,8-10,12-13,15H2,1-2H3/t18-,20+/m1/s1
• InChIKey: WXRJKQOAOXWQKX-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-[2-(4-methoxyphenyl)ethyl]-6-(3-methylthiophene-2-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-[2-(4-methoxyphenyl)ethyl]-6-(3-methylthiophene-2-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-[2-(4-methoxyphenyl)ethyl]-6-[(3-methyl-2-thienyl)carbonyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.078269
• LogD (pH = 7.4): 3.0782692
• Log P: 3.0782695
• 摩尔折射率: 115.0541 cm^3
• 极化性: 43.875465 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 2.9
• LOG S: -3.81
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4