(4aS,8aR)-6-(1-methyl-2-oxo-1,2-dihydropyridine-4-carbonyl)-1-(3-methylbutyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 372599
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3cc(=O)n(cc3)C)CC2)CCC1=O)CCC(C)C
• Canonical SMILES: CC(CCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccn(c(=O)c1)C)C
• InChI: InChI=1S/C20H29N3O3/c1-14(2)6-11-23-17-8-10-22(13-16(17)4-5-18(23)24)20(26)15-7-9-21(3)19(25)12-15/h7,9,12,14,16-17H,4-6,8,10-11,13H2,1-3H3/t16-,17+/m0/s1
• InChIKey: CMQOKOKZGSNJKM-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(1-methyl-2-oxo-1,2-dihydropyridine-4-carbonyl)-1-(3-methylbutyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(1-methyl-2-oxopyridine-4-carbonyl)-1-(3-methylbutyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(3-methylbutyl)-6-[(1-methyl-2-oxo-1,2-dihydro-4-pyridinyl)carbonyl]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): 0.45218292
• LogD (pH = 7.4): 0.45218474
• Log P: 0.45218477
• 摩尔折射率: 101.3414 cm^3
• 极化性: 38.5362 Å^3
• 极化表面积: 60.93 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: 0.91
• LOG S: -2.6
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 4