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

• ChemBase编号: 441075
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1([C@H]2[C@H](CN(Cc3n(cc(c3)C(=O)C)C)CC2)CCC1=O)CCC(C)C
• Canonical SMILES: CC(CCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1cc(cn1C)C(=O)C)C
• InChI: InChI=1S/C21H33N3O2/c1-15(2)7-10-24-20-8-9-23(13-17(20)5-6-21(24)26)14-19-11-18(16(3)25)12-22(19)4/h11-12,15,17,20H,5-10,13-14H2,1-4H3/t17-,20+/m0/s1
• InChIKey: AZPPQWOQBMLPPI-FXAWDEMLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.896891
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.20846014
• LogD (pH = 7.4): 1.448692
• Log P: 1.8320348
• 摩尔折射率: 105.3211 cm^3
• 极化性: 40.591667 Å^3
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 6
• 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: -3.73
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 6