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

• ChemBase编号: 836533
• 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)Cc3cscc3)CC2)CCC1=O)CCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCN1C(=O)CC[C@H]2[C@@H]1CCN(C2)C(=O)Cc1ccsc1
• InChI: InChI=1S/C23H28N2O3S/c1-28-21-5-3-2-4-18(21)8-12-25-20-9-11-24(15-19(20)6-7-22(25)26)23(27)14-17-10-13-29-16-17/h2-5,10,13,16,19-20H,6-9,11-12,14-15H2,1H3/t19-,20+/m1/s1
• InChIKey: QWIAYSUUJGUXOU-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-[2-(2-methoxyphenyl)ethyl]-6-[2-(thiophen-3-yl)acetyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-[2-(2-methoxyphenyl)ethyl]-6-[2-(thiophen-3-yl)acetyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-[2-(2-methoxyphenyl)ethyl]-6-(3-thienylacetyl)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): 2.4125736
• LogD (pH = 7.4): 2.4125738
• Log P: 2.412574
• 摩尔折射率: 114.2802 cm^3
• 极化性: 44.152737 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 4.05
• LOG S: -3.46
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5