(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[(5-propylfuran-2-yl)methyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 402770
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: N1([C@H]2[C@H](CN(Cc3oc(cc3)CCC)CC2)CCC1=O)CCNC
• Canonical SMILES: CCCc1ccc(o1)CN1CC[C@@H]2[C@H](C1)CCC(=O)N2CCNC
• InChI: InChI=1S/C19H31N3O2/c1-3-4-16-6-7-17(24-16)14-21-11-9-18-15(13-21)5-8-19(23)22(18)12-10-20-2/h6-7,15,18,20H,3-5,8-14H2,1-2H3/t15-,18+/m0/s1
• InChIKey: IKHZZVHOIZQBCY-MAUKXSAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.7949057
• LogD (pH = 7.4): -2.001884
• Log P: 1.3024035
• 摩尔折射率: 96.3531 cm^3
• 极化性: 37.539146 Å^3
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.5
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 7