(4aR,8aS)-1-(2H-1,3-benzodioxol-5-ylmethyl)-6-(2,5-dimethoxybenzoyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 564440
• 分子式: C25H28N2O6
• 平均质量: 452.49962
• 单一同位素质量: 452.19473663
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)c3c(ccc(c3)OC)OC)CC2)CCC1=O)Cc1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccc(c(c1)C(=O)N1CC[C@H]2[C@@H](C1)CCC(=O)N2Cc1ccc2c(c1)OCO2)OC
• InChI: InChI=1S/C25H28N2O6/c1-30-18-5-7-21(31-2)19(12-18)25(29)26-10-9-20-17(14-26)4-8-24(28)27(20)13-16-3-6-22-23(11-16)33-15-32-22/h3,5-7,11-12,17,20H,4,8-10,13-15H2,1-2H3/t17-,20+/m1/s1
• InChIKey: UHIDMSIASOMRSY-XLIONFOSSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-(2H-1,3-benzodioxol-5-ylmethyl)-6-(2,5-dimethoxybenzoyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-(2H-1,3-benzodioxol-5-ylmethyl)-6-(2,5-dimethoxybenzoyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-(1,3-benzodioxol-5-ylmethyl)-6-(2,5-dimethoxybenzoyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8288673
• LogD (pH = 7.4): 1.8288676
• Log P: 1.8288676
• 摩尔折射率: 120.5981 cm^3
• 极化性: 46.62098 Å^3
• 极化表面积: 77.54 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: 6
• 质子供体: 0
• Log P: 1.86
• LOG S: -2.32
• 极化表面积: 77.54 Å^2
• 可自由旋转的化学键: 3