(4aS,8aR)-6-[1-(methoxymethyl)cyclobutanecarbonyl]-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 449833
• 分子式: C21H30N2O3S
• 平均质量: 390.5395
• 单一同位素质量: 390.19771383
• SMILES: N1([C@H]2[C@H](CN(C(=O)C3(COC)CCC3)CC2)CCC1=O)CCc1sccc1
• Canonical SMILES: COCC1(CCC1)C(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1cccs1
• InChI: InChI=1S/C21H30N2O3S/c1-26-15-21(9-3-10-21)20(25)22-11-8-18-16(14-22)5-6-19(24)23(18)12-7-17-4-2-13-27-17/h2,4,13,16,18H,3,5-12,14-15H2,1H3/t16-,18+/m0/s1
• InChIKey: GWXCAXHGKXJJGP-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[1-(methoxymethyl)cyclobutanecarbonyl]-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[1-(methoxymethyl)cyclobutanecarbonyl]-1-[2-(thiophen-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-{[1-(methoxymethyl)cyclobutyl]carbonyl}-1-[2-(2-thienyl)ethyl]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): 2.0110781
• LogD (pH = 7.4): 2.0110793
• Log P: 2.0110793
• 摩尔折射率: 106.0167 cm^3
• 极化性: 41.23355 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: 2.27
• LOG S: -3.99
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6