(4aS,8aR)-6-(2-methoxy-2-methylpropanoyl)-1-(2-phenylethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 839703
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1([C@H]2[C@H](CN(C(=O)C(OC)(C)C)CC2)CCC1=O)CCc1ccccc1
• Canonical SMILES: COC(C(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1ccccc1)(C)C
• InChI: InChI=1S/C21H30N2O3/c1-21(2,26-3)20(25)22-13-12-18-17(15-22)9-10-19(24)23(18)14-11-16-7-5-4-6-8-16/h4-8,17-18H,9-15H2,1-3H3/t17-,18+/m0/s1
• InChIKey: HRBJVPRMACFFKY-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(2-methoxy-2-methylpropanoyl)-1-(2-phenylethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(2-methoxy-2-methylpropanoyl)-1-(2-phenylethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(2-methoxy-2-methylpropanoyl)-1-(2-phenylethyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7828717
• LogD (pH = 7.4): 1.782872
• Log P: 1.782872
• 摩尔折射率: 101.6499 cm^3
• 极化性: 39.60314 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: 2.55
• LOG S: -3.99
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5