1-[(4aR,8aR)-1-(4-phenylbenzoyl)-decahydro-1,6-naphthyridin-6-yl]-2-(3-methoxyphenyl)ethan-1-one

• ChemBase编号: 649621
• 分子式: C30H32N2O3
• 平均质量: 468.58668
• 单一同位素质量: 468.24129289
• SMILES: N1(C(=O)c2ccc(cc2)c2ccccc2)[C@H]2[C@@H](CN(C(=O)Cc3cc(OC)ccc3)CC2)CCC1
• Canonical SMILES: COc1cccc(c1)CC(=O)N1CC[C@@H]2[C@@H](C1)CCCN2C(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C30H32N2O3/c1-35-27-11-5-7-22(19-27)20-29(33)31-18-16-28-26(21-31)10-6-17-32(28)30(34)25-14-12-24(13-15-25)23-8-3-2-4-9-23/h2-5,7-9,11-15,19,26,28H,6,10,16-18,20-21H2,1H3/t26-,28-/m1/s1
• InChIKey: NDZLLZMVVXUEPK-IXCJQBJRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-1-(4-phenylbenzoyl)-decahydro-1,6-naphthyridin-6-yl]-2-(3-methoxyphenyl)ethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-1-(4-phenylbenzoyl)-octahydro-1,6-naphthyridin-6-yl]-2-(3-methoxyphenyl)ethanone
• 别名: (4aR*,8aR*)-1-(4-biphenylylcarbonyl)-6-[(3-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): 4.2991915
• LogD (pH = 7.4): 4.299192
• Log P: 4.299192
• 摩尔折射率: 138.2592 cm^3
• 极化性: 54.41315 Å^3
• 极化表面积: 49.85 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: 4.05
• LOG S: -5.94
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4