(4aS,8aR)-6-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-1-(3-methylbutyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 529990
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1([C@H]2[C@H](CN(C(=O)Cc3onc(c3)C)CC2)CCC1=O)CCC(C)C
• Canonical SMILES: CC(CCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cc1onc(c1)C)C
• InChI: InChI=1S/C19H29N3O3/c1-13(2)6-9-22-17-7-8-21(12-15(17)4-5-18(22)23)19(24)11-16-10-14(3)20-25-16/h10,13,15,17H,4-9,11-12H2,1-3H3/t15-,17+/m0/s1
• InChIKey: PMRCFEGXCKYTGK-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-1-(3-methylbutyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-1-(3-methylbutyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(3-methylbutyl)-6-[(3-methyl-5-isoxazolyl)acetyl]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): 0.8034985
• LogD (pH = 7.4): 0.8035037
• Log P: 0.80350375
• 摩尔折射率: 95.6768 cm^3
• 极化性: 36.682457 Å^3
• 极化表面积: 66.65 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: 1.8
• LOG S: -3.27
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5