(4aS,8aR)-6-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]-1-(3-methylbutyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 344932
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: n1(c(=O)nc(cc1C)C)CC(=O)N1C[C@H]2[C@H](N(C(=O)CC2)CCC(C)C)CC1
• Canonical SMILES: CC(CCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cn1c(C)cc(nc1=O)C)C
• InChI: InChI=1S/C21H32N4O3/c1-14(2)7-10-24-18-8-9-23(12-17(18)5-6-19(24)26)20(27)13-25-16(4)11-15(3)22-21(25)28/h11,14,17-18H,5-10,12-13H2,1-4H3/t17-,18+/m0/s1
• InChIKey: NZIYEAFSOQPMFY-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]-1-(3-methylbutyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-1-(3-methylbutyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)acetyl]-1-(3-methylbutyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.224194
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2899931
• LogD (pH = 7.4): 0.28999367
• Log P: 0.28999367
• 摩尔折射率: 108.7559 cm^3
• 极化性: 41.355946 Å^3
• 极化表面积: 73.29 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: 1.44
• LOG S: -3.26
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 5