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

• ChemBase编号: 613642
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2nc(ccc2)C)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1c[nH]cn1)CCN(C2)Cc1cccc(n1)C
• InChI: InChI=1S/C20H27N5O/c1-15-3-2-4-18(23-15)13-24-9-8-19-16(12-24)5-6-20(26)25(19)10-7-17-11-21-14-22-17/h2-4,11,14,16,19H,5-10,12-13H2,1H3,(H,21,22)/t16-,19+/m0/s1
• InChIKey: AIEHACCSCLSKDX-QFBILLFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.101818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6977115
• LogD (pH = 7.4): -0.23232338
• Log P: 0.35956523
• 摩尔折射率: 100.6201 cm^3
• 极化性: 39.13373 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.63
• LOG S: -1.01
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5