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

• ChemBase编号: 330875
• 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(Cc3n(cnc3)C)CC2)CCC1=O)CCc1ncccc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1ccccn1)CCN(C2)Cc1cncn1C
• InChI: InChI=1S/C20H27N5O/c1-23-15-21-12-18(23)14-24-10-8-19-16(13-24)5-6-20(26)25(19)11-7-17-4-2-3-9-22-17/h2-4,9,12,15-16,19H,5-8,10-11,13-14H2,1H3/t16-,19+/m0/s1
• InChIKey: UCDJSIZMVWJIAK-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(1-methyl-1H-imidazol-5-yl)methyl]-1-[2-(pyridin-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[(3-methylimidazol-4-yl)methyl]-1-[2-(pyridin-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(1-methyl-1H-imidazol-5-yl)methyl]-1-(2-pyridin-2-ylethyl)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): -2.1338356
• LogD (pH = 7.4): -0.47989494
• Log P: 0.29040036
• 摩尔折射率: 101.325 cm^3
• 极化性: 39.129196 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 0.12
• LOG S: -1.89
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5