(4aR,8aS)-1-(2H-1,3-benzodioxol-5-ylmethyl)-6-[2-(2,5-dimethoxyphenyl)acetyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 629410
• 分子式: C26H30N2O6
• 平均质量: 466.5262
• 单一同位素质量: 466.21038669
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)Cc3c(ccc(c3)OC)OC)CC2)CCC1=O)Cc1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccc(c(c1)CC(=O)N1CC[C@H]2[C@@H](C1)CCC(=O)N2Cc1ccc2c(c1)OCO2)OC
• InChI: InChI=1S/C26H30N2O6/c1-31-20-5-7-22(32-2)19(12-20)13-26(30)27-10-9-21-18(15-27)4-8-25(29)28(21)14-17-3-6-23-24(11-17)34-16-33-23/h3,5-7,11-12,18,21H,4,8-10,13-16H2,1-2H3/t18-,21+/m1/s1
• InChIKey: GOLVQMFBWLRGGP-NQIIRXRSSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-(2H-1,3-benzodioxol-5-ylmethyl)-6-[2-(2,5-dimethoxyphenyl)acetyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-(2H-1,3-benzodioxol-5-ylmethyl)-6-[2-(2,5-dimethoxyphenyl)acetyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-(1,3-benzodioxol-5-ylmethyl)-6-[(2,5-dimethoxyphenyl)acetyl]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): 1.8090327
• LogD (pH = 7.4): 1.809033
• Log P: 1.809033
• 摩尔折射率: 124.6495 cm^3
• 极化性: 48.66396 Å^3
• 极化表面积: 77.54 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: 6
• 质子供体: 0
• Log P: 1.63
• LOG S: -2.09
• 极化表面积: 77.54 Å^2
• 可自由旋转的化学键: 4