(4aR,8aS)-1-[2-(4-methoxyphenyl)ethyl]-6-(5-methylthiophene-2-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 714677
• 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)c3sc(cc3)C)CC2)CCC1=O)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)CC[C@H]2[C@@H]1CCN(C2)C(=O)c1ccc(s1)C
• InChI: InChI=1S/C23H28N2O3S/c1-16-3-9-21(29-16)23(27)24-13-12-20-18(15-24)6-10-22(26)25(20)14-11-17-4-7-19(28-2)8-5-17/h3-5,7-9,18,20H,6,10-15H2,1-2H3/t18-,20+/m1/s1
• InChIKey: IQBVJJGGASSHTR-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-[2-(4-methoxyphenyl)ethyl]-6-(5-methylthiophene-2-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-[2-(4-methoxyphenyl)ethyl]-6-(5-methylthiophene-2-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-[2-(4-methoxyphenyl)ethyl]-6-[(5-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): 3.2107084
• LogD (pH = 7.4): 3.2107089
• Log P: 3.2107089
• 摩尔折射率: 115.0692 cm^3
• 极化性: 43.87915 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: -3.91
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4