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

• ChemBase编号: 369511
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: N1([C@H]2[C@H](CN(Cc3n(ccn3)CC)CC2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: CCn1ccnc1CN1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1c[nH]cn1
• InChI: InChI=1S/C19H28N6O/c1-2-24-10-7-21-18(24)13-23-8-6-17-15(12-23)3-4-19(26)25(17)9-5-16-11-20-14-22-16/h7,10-11,14-15,17H,2-6,8-9,12-13H2,1H3,(H,20,22)/t15-,17+/m0/s1
• InChIKey: VBQAPLNYRYWBTP-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.101816
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6755974
• LogD (pH = 7.4): -0.4475128
• Log P: -0.10042395
• 摩尔折射率: 100.6348 cm^3
• 极化性: 38.690693 Å^3
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.28
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 6