(4aS,8aR)-1-[2-(cyclohex-1-en-1-yl)ethyl]-6-(1-methylpiperidin-4-yl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 592832
• 分子式: C22H37N3O
• 平均质量: 359.54868
• 单一同位素质量: 359.29366282
• SMILES: N1([C@H]2[C@H](CN(C3CCN(CC3)C)CC2)CCC1=O)CCC1=CCCCC1
• Canonical SMILES: CN1CCC(CC1)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCC1=CCCCC1
• InChI: InChI=1S/C22H37N3O/c1-23-13-10-20(11-14-23)24-15-12-21-19(17-24)7-8-22(26)25(21)16-9-18-5-3-2-4-6-18/h5,19-21H,2-4,6-17H2,1H3/t19-,21+/m0/s1
• InChIKey: SBBWEUJCLLHXAQ-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(cyclohex-1-en-1-yl)ethyl]-6-(1-methylpiperidin-4-yl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(cyclohex-1-en-1-yl)ethyl]-6-(1-methylpiperidin-4-yl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(2-cyclohex-1-en-1-ylethyl)-6-(1-methylpiperidin-4-yl)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): -3.274957
• LogD (pH = 7.4): -1.0188968
• Log P: 1.8175596
• 摩尔折射率: 109.0746 cm^3
• 极化性: 42.365463 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.93
• LOG S: -5.18
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4