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

• ChemBase编号: 859671
• 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)Cc3cn(cc3)C)CC2)CCC1=O)CCCCO
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cc1ccn(c1)C
• InChI: InChI=1S/C19H29N3O3/c1-20-9-6-15(13-20)12-19(25)21-10-7-17-16(14-21)4-5-18(24)22(17)8-2-3-11-23/h6,9,13,16-17,23H,2-5,7-8,10-12,14H2,1H3/t16-,17+/m0/s1
• InChIKey: XXSHJUDNLOWSQO-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.972544
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.032551
• LogD (pH = 7.4): -0.032550506
• Log P: -0.0325505
• 摩尔折射率: 96.8014 cm^3
• 极化性: 37.172077 Å^3
• 极化表面积: 65.78 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: 1
• Log P: 0.42
• LOG S: -2.09
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 6