(4aR,8aS)-1-(3-ethoxypropyl)-6-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 339331
• 分子式: C22H32N2O5
• 平均质量: 404.49988
• 单一同位素质量: 404.23112213
• SMILES: N1([C@@H]2[C@@H](CN(Cc3cc4c(c(c3)OC)OCO4)CC2)CCC1=O)CCCOCC
• Canonical SMILES: CCOCCCN1C(=O)CC[C@H]2[C@@H]1CCN(C2)Cc1cc(OC)c2c(c1)OCO2
• InChI: InChI=1S/C22H32N2O5/c1-3-27-10-4-8-24-18-7-9-23(14-17(18)5-6-21(24)25)13-16-11-19(26-2)22-20(12-16)28-15-29-22/h11-12,17-18H,3-10,13-15H2,1-2H3/t17-,18+/m1/s1
• InChIKey: QXLSINWKRJNEDN-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-(3-ethoxypropyl)-6-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-(3-ethoxypropyl)-6-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-(3-ethoxypropyl)-6-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]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): -1.2613251
• LogD (pH = 7.4): 0.5092407
• Log P: 1.2752622
• 摩尔折射率: 109.8507 cm^3
• 极化性: 43.080246 Å^3
• 极化表面积: 60.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.33
• LOG S: -0.21
• 极化表面积: 60.47 Å^2
• 可自由旋转的化学键: 5