(4aR,8aS)-6-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-(pyridin-3-ylmethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 428235
• 分子式: C22H24ClN3O3
• 平均质量: 413.89726
• 单一同位素质量: 413.15061932
• SMILES: N1([C@@H]2[C@@H](CN(Cc3c(cc4c(c3)OCO4)Cl)CC2)CCC1=O)Cc1cnccc1
• Canonical SMILES: O=C1CC[C@H]2[C@@H](N1Cc1cccnc1)CCN(C2)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C22H24ClN3O3/c23-18-9-21-20(28-14-29-21)8-17(18)13-25-7-5-19-16(12-25)3-4-22(27)26(19)11-15-2-1-6-24-10-15/h1-2,6,8-10,16,19H,3-5,7,11-14H2/t16-,19+/m1/s1
• InChIKey: LAXZPYGKRNFOEJ-APWZRJJASA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-(pyridin-3-ylmethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-6-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-(pyridin-3-ylmethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-6-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(3-pyridinylmethyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.014370137
• LogD (pH = 7.4): 1.7560573
• Log P: 2.1739867
• 摩尔折射率: 109.9905 cm^3
• 极化性: 43.05995 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.18
• LOG S: -1.26
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 4