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

• ChemBase编号: 718918
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2nc(ccc2)C)CCC1=O)CC(C)C
• Canonical SMILES: CC(CN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1cccc(n1)C)C
• InChI: InChI=1S/C19H29N3O/c1-14(2)11-22-18-9-10-21(12-16(18)7-8-19(22)23)13-17-6-4-5-15(3)20-17/h4-6,14,16,18H,7-13H2,1-3H3/t16-,18+/m0/s1
• InChIKey: AGCKIPRDPUFYTJ-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.58887756
• LogD (pH = 7.4): 1.1394975
• Log P: 1.6793807
• 摩尔折射率: 92.6197 cm^3
• 极化性: 36.413635 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.23
• LOG S: -2.1
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4