(4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-(5-methylpyrazine-2-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 738280
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3ncc(nc3)C)CC2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1c[nH]cn1)CCN(C2)C(=O)c1cnc(cn1)C
• InChI: InChI=1S/C19H24N6O2/c1-13-8-22-16(10-21-13)19(27)24-6-5-17-14(11-24)2-3-18(26)25(17)7-4-15-9-20-12-23-15/h8-10,12,14,17H,2-7,11H2,1H3,(H,20,23)/t14-,17+/m0/s1
• InChIKey: UMJHKXJYKAZQDS-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-(5-methylpyrazine-2-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-(5-methylpyrazine-2-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(1H-imidazol-4-yl)ethyl]-6-[(5-methylpyrazin-2-yl)carbonyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.101815
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9861537
• LogD (pH = 7.4): -1.2491385
• Log P: -1.1971331
• 摩尔折射率: 98.9425 cm^3
• 极化性: 37.763123 Å^3
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.76
• LOG S: -2.55
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 4