(4aS,8aR)-6-[(2-aminopyridin-3-yl)methyl]-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 468831
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: N1([C@H]2[C@H](CN(Cc3c(nccc3)N)CC2)CCC1=O)CCc1sccc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1cccs1)CCN(C2)Cc1cccnc1N
• InChI: InChI=1S/C20H26N4OS/c21-20-16(3-1-9-22-20)14-23-10-8-18-15(13-23)5-6-19(25)24(18)11-7-17-4-2-12-26-17/h1-4,9,12,15,18H,5-8,10-11,13-14H2,(H2,21,22)/t15-,18+/m0/s1
• InChIKey: FUZYQWZSRJZMHP-MAUKXSAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.87184805
• LogD (pH = 7.4): 0.9413589
• Log P: 1.9137827
• 摩尔折射率: 106.188 cm^3
• 极化性: 40.345963 Å^3
• 极化表面积: 62.46 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: 3
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.71
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 5