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

• ChemBase编号: 469157
• 分子式: C23H23FN2O4
• 平均质量: 410.4381232
• 单一同位素质量: 410.16418545
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)c3ccc(cc3)F)CC2)CCC1=O)Cc1cc2c(OCO2)cc1
• Canonical SMILES: Fc1ccc(cc1)C(=O)N1CC[C@H]2[C@@H](C1)CCC(=O)N2Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H23FN2O4/c24-18-5-2-16(3-6-18)23(28)25-10-9-19-17(13-25)4-8-22(27)26(19)12-15-1-7-20-21(11-15)30-14-29-20/h1-3,5-7,11,17,19H,4,8-10,12-14H2/t17-,19+/m1/s1
• InChIKey: KSLREHHGMMBMLK-MJGOQNOKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2869117
• LogD (pH = 7.4): 2.286912
• Log P: 2.286912
• 摩尔折射率: 107.8881 cm^3
• 极化性: 41.25354 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.0
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3