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

• ChemBase编号: 394458
• 分子式: C19H32ClN5O
• 平均质量: 381.94328
• 单一同位素质量: 381.22953835
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1C[C@H]2[C@H](N(C(=O)CC2)CCNC)CC1
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1CC[C@@H]2[C@H](C1)CCC(=O)N2CCNC
• InChI: InChI=1S/C19H32ClN5O/c1-3-4-5-17-22-15(19(20)23-17)13-24-10-8-16-14(12-24)6-7-18(26)25(16)11-9-21-2/h14,16,21H,3-13H2,1-2H3,(H,22,23)/t14-,16+/m0/s1
• InChIKey: GPUBEPXCRNOKST-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(2-butyl-5-chloro-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: 10.388302
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.5333474
• LogD (pH = 7.4): -1.182935
• Log P: 0.7896338
• 摩尔折射率: 105.1956 cm^3
• 极化性: 41.23956 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: 1.89
• LOG S: -3.6
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 8