4-{2-[(4aR,8aR)-6-(3-phenylpropanoyl)-decahydro-1,6-naphthyridin-1-yl]-2-oxoethyl}-7-methyl-2H-chromen-2-one

• ChemBase编号: 566763
• 分子式: C29H32N2O4
• 平均质量: 472.57538
• 单一同位素质量: 472.23620751
• SMILES: N1(C(=O)Cc2c3c(oc(=O)c2)cc(cc3)C)[C@H]2[C@@H](CN(C(=O)CCc3ccccc3)CC2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)oc(=O)cc2CC(=O)N1CCC[C@H]2[C@H]1CCN(C2)C(=O)CCc1ccccc1
• InChI: InChI=1S/C29H32N2O4/c1-20-9-11-24-23(18-29(34)35-26(24)16-20)17-28(33)31-14-5-8-22-19-30(15-13-25(22)31)27(32)12-10-21-6-3-2-4-7-21/h2-4,6-7,9,11,16,18,22,25H,5,8,10,12-15,17,19H2,1H3/t22-,25-/m1/s1
• InChIKey: WIZYOGJCEVJANI-RCZVLFRGSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(4aR,8aR)-6-(3-phenylpropanoyl)-decahydro-1,6-naphthyridin-1-yl]-2-oxoethyl}-7-methyl-2H-chromen-2-one
• IUPAC传统名: 4-{2-[(4aR,8aR)-6-(3-phenylpropanoyl)-octahydro-1,6-naphthyridin-1-yl]-2-oxoethyl}-7-methylchromen-2-one
• 别名: 7-methyl-4-{2-oxo-2-[(4aR*,8aR*)-6-(3-phenylpropanoyl)octahydro-1,6-naphthyridin-1(2H)-yl]ethyl}-2H-chromen-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3438795
• LogD (pH = 7.4): 3.3438804
• Log P: 3.3438804
• 摩尔折射率: 135.0848 cm^3
• 极化性: 51.955223 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 2.37
• LOG S: -5.37
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 5