(4aS,8aR)-1-[3-(1H-imidazol-1-yl)propyl]-6-[(6-methylpyridin-2-yl)methyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 620103
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2nc(ccc2)C)CCC1=O)CCCn1cncc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCCn1cncc1)CCN(C2)Cc1cccc(n1)C
• InChI: InChI=1S/C21H29N5O/c1-17-4-2-5-19(23-17)15-25-12-8-20-18(14-25)6-7-21(27)26(20)11-3-10-24-13-9-22-16-24/h2,4-5,9,13,16,18,20H,3,6-8,10-12,14-15H2,1H3/t18-,20+/m0/s1
• InChIKey: NPJLPPFPCPMYAJ-AZUAARDMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.39913
• LogD (pH = 7.4): -0.20658432
• Log P: 0.4019642
• 摩尔折射率: 105.6814 cm^3
• 极化性: 40.975918 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 0.91
• LOG S: -1.36
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6