1-[(4aR,8aS)-1-(cyclohex-1-ene-1-carbonyl)-decahydro-1,6-naphthyridin-6-yl]-2-(4-methoxyphenyl)ethan-1-one

• ChemBase编号: 667045
• 分子式: C24H32N2O3
• 平均质量: 396.52248
• 单一同位素质量: 396.24129289
• SMILES: N1(C(=O)C2=CCCCC2)[C@@H]2[C@@H](CN(C(=O)Cc3ccc(cc3)OC)CC2)CCC1
• Canonical SMILES: COc1ccc(cc1)CC(=O)N1CC[C@H]2[C@@H](C1)CCCN2C(=O)C1=CCCCC1
• InChI: InChI=1S/C24H32N2O3/c1-29-21-11-9-18(10-12-21)16-23(27)25-15-13-22-20(17-25)8-5-14-26(22)24(28)19-6-3-2-4-7-19/h6,9-12,20,22H,2-5,7-8,13-17H2,1H3/t20-,22+/m1/s1
• InChIKey: PWUHTXLLYZKJNO-IRLDBZIGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-1-(cyclohex-1-ene-1-carbonyl)-decahydro-1,6-naphthyridin-6-yl]-2-(4-methoxyphenyl)ethan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-1-(cyclohex-1-ene-1-carbonyl)-octahydro-1,6-naphthyridin-6-yl]-2-(4-methoxyphenyl)ethanone
• 别名: (4aR*,8aS*)-1-(1-cyclohexen-1-ylcarbonyl)-6-[(4-methoxyphenyl)acetyl]decahydro-1,6-naphthyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7616773
• LogD (pH = 7.4): 2.761682
• Log P: 2.761682
• 摩尔折射率: 114.5306 cm^3
• 极化性: 44.13864 Å^3
• 极化表面积: 49.85 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: 3.14
• LOG S: -4.24
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3