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

• ChemBase编号: 629776
• 分子式: C22H32N2O2S
• 平均质量: 388.56668
• 单一同位素质量: 388.21844927
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)Cc3cscc3)CC2)CCC1=O)CCC1CCCCC1
• Canonical SMILES: O=C1CC[C@H]2[C@@H](N1CCC1CCCCC1)CCN(C2)C(=O)Cc1cscc1
• InChI: InChI=1S/C22H32N2O2S/c25-21-7-6-19-15-23(22(26)14-18-10-13-27-16-18)11-9-20(19)24(21)12-8-17-4-2-1-3-5-17/h10,13,16-17,19-20H,1-9,11-12,14-15H2/t19-,20+/m1/s1
• InChIKey: AGLOWHHNBBBPIN-UXHICEINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0380087
• LogD (pH = 7.4): 3.0380092
• Log P: 3.0380092
• 摩尔折射率: 108.8724 cm^3
• 极化性: 42.359028 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 5.21
• LOG S: -3.9
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5