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

• ChemBase编号: 601724
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1([C@H]2[C@H](CN(Cc3cc4c(cc3C)OCO4)CC2)CCC1=O)CCCN
• Canonical SMILES: NCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1cc2OCOc2cc1C
• InChI: InChI=1S/C20H29N3O3/c1-14-9-18-19(26-13-25-18)10-16(14)12-22-8-5-17-15(11-22)3-4-20(24)23(17)7-2-6-21/h9-10,15,17H,2-8,11-13,21H2,1H3/t15-,17+/m0/s1
• InChIKey: OTOWRDYEYDDHOS-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.1234775
• LogD (pH = 7.4): -2.6681583
• Log P: 0.8395387
• 摩尔折射率: 100.5864 cm^3
• 极化性: 39.456825 Å^3
• 极化表面积: 68.03 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: 5
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.37
• 极化表面积: 68.03 Å^2
• 可自由旋转的化学键: 5