1-[(4aR,8aS)-1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-decahydro-1,6-naphthyridin-6-yl]-4-phenylbutan-1-one

• ChemBase编号: 550519
• 分子式: C25H33N3O3
• 平均质量: 423.54782
• 单一同位素质量: 423.25219193
• SMILES: c1(CC(=O)N2[C@@H]3[C@@H](CN(C(=O)CCCc4ccccc4)CC3)CCC2)c(onc1C)C
• Canonical SMILES: O=C(N1CC[C@H]2[C@@H](C1)CCCN2C(=O)Cc1c(C)noc1C)CCCc1ccccc1
• InChI: InChI=1S/C25H33N3O3/c1-18-22(19(2)31-26-18)16-25(30)28-14-7-11-21-17-27(15-13-23(21)28)24(29)12-6-10-20-8-4-3-5-9-20/h3-5,8-9,21,23H,6-7,10-17H2,1-2H3/t21-,23+/m1/s1
• InChIKey: SVUJQDTYAFHOGP-GGAORHGYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-decahydro-1,6-naphthyridin-6-yl]-4-phenylbutan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-octahydro-1,6-naphthyridin-6-yl]-4-phenylbutan-1-one
• 别名: (4aR*,8aS*)-1-[(3,5-dimethyl-4-isoxazolyl)acetyl]-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): 2.374369
• LogD (pH = 7.4): 2.3744168
• Log P: 2.3744175
• 摩尔折射率: 121.0964 cm^3
• 极化性: 46.172707 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: 1.4
• LOG S: -4.63
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 6