1-[(4aR,8aS)-1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-decahydro-1,6-naphthyridin-6-yl]-4-phenylbutan-1-one

• ChemBase编号: 569116
• 分子式: C29H33N3O3
• 平均质量: 471.59062
• 单一同位素质量: 471.25219193
• SMILES: c1(C(=O)N2[C@@H]3[C@@H](CN(C(=O)CCCc4ccccc4)CC3)CCC2)c(noc1C)c1ccccc1
• Canonical SMILES: O=C(N1CC[C@H]2[C@@H](C1)CCCN2C(=O)c1c(C)onc1c1ccccc1)CCCc1ccccc1
• InChI: InChI=1S/C29H33N3O3/c1-21-27(28(30-35-21)23-13-6-3-7-14-23)29(34)32-18-9-15-24-20-31(19-17-25(24)32)26(33)16-8-12-22-10-4-2-5-11-22/h2-7,10-11,13-14,24-25H,8-9,12,15-20H2,1H3/t24-,25+/m1/s1
• InChIKey: VGJKRZFSXPUVNS-RPBOFIJWSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-decahydro-1,6-naphthyridin-6-yl]-4-phenylbutan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-octahydro-1,6-naphthyridin-6-yl]-4-phenylbutan-1-one
• 别名: (4aR*,8aS*)-1-[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]-6-(4-phenylbutanoyl)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): 4.295956
• LogD (pH = 7.4): 4.2959576
• Log P: 4.2959576
• 摩尔折射率: 137.2177 cm^3
• 极化性: 53.316948 Å^3
• 极化表面积: 66.65 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: 4
• 质子供体: 0
• Log P: 3.83
• LOG S: -6.01
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 6