1-[(4aS,8aR)-1-(4-hydroxybutyl)-2-oxo-decahydro-1,6-naphthyridin-6-yl]-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione

• ChemBase编号: 583699
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: C(=O)(C(=O)N1C[C@H]2[C@H](N(C(=O)CC2)CCCCO)CC1)c1n(ccc1)C
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)C(=O)c1cccn1C
• InChI: InChI=1S/C19H27N3O4/c1-20-9-4-5-16(20)18(25)19(26)21-11-8-15-14(13-21)6-7-17(24)22(15)10-2-3-12-23/h4-5,9,14-15,23H,2-3,6-8,10-13H2,1H3/t14-,15+/m0/s1
• InChIKey: MRQKWTCWLPCOHB-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -0.23305644
• LogD (pH = 7.4): -0.23305601
• Log P: -0.233056
• 摩尔折射率: 97.569 cm^3
• 极化性: 37.261894 Å^3
• 极化表面积: 82.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.972544
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: -1.02
• LOG S: -2.27
• 极化表面积: 82.85 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4