(4aS,8aR)-6-[(5-methylfuran-2-yl)methyl]-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 719672
• 分子式: C20H26N2O2S
• 平均质量: 358.49764
• 单一同位素质量: 358.17149908
• SMILES: N1([C@H]2[C@H](CN(Cc3oc(cc3)C)CC2)CCC1=O)CCc1sccc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1cccs1)CCN(C2)Cc1ccc(o1)C
• InChI: InChI=1S/C20H26N2O2S/c1-15-4-6-17(24-15)14-21-10-9-19-16(13-21)5-7-20(23)22(19)11-8-18-3-2-12-25-18/h2-4,6,12,16,19H,5,7-11,13-14H2,1H3/t16-,19+/m0/s1
• InChIKey: GKYPEVKQHRENTM-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(5-methylfuran-2-yl)methyl]-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[(5-methylfuran-2-yl)methyl]-1-[2-(thiophen-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(5-methyl-2-furyl)methyl]-1-[2-(2-thienyl)ethyl]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): -0.336103
• LogD (pH = 7.4): 1.3926122
• Log P: 2.6257315
• 摩尔折射率: 100.8716 cm^3
• 极化性: 38.737465 Å^3
• 极化表面积: 36.69 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: 3.34
• LOG S: -4.67
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 5