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

• ChemBase编号: 545600
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: N1([C@H]2[C@H](CN(Cc3nc([nH]c3)CCCC)CC2)CCC1=O)CCNC
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CC[C@@H]2[C@H](C1)CCC(=O)N2CCNC
• InChI: InChI=1S/C19H33N5O/c1-3-4-5-18-21-12-16(22-18)14-23-10-8-17-15(13-23)6-7-19(25)24(17)11-9-20-2/h12,15,17,20H,3-11,13-14H2,1-2H3,(H,21,22)/t15-,17+/m0/s1
• InChIKey: OMZJBAXVZKPICV-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.286728
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.515222
• LogD (pH = 7.4): -1.8588148
• Log P: 0.75124425
• 摩尔折射率: 100.3897 cm^3
• 极化性: 39.33044 Å^3
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.51
• LOG S: -2.17
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 8