(4aS,8aR)-1-(4-hydroxybutyl)-6-[3-(pyridin-3-yl)propanoyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 704185
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCc3cnccc3)CC2)CCC1=O)CCCCO
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCc1cccnc1
• InChI: InChI=1S/C20H29N3O3/c24-13-2-1-11-23-18-9-12-22(15-17(18)6-8-20(23)26)19(25)7-5-16-4-3-10-21-14-16/h3-4,10,14,17-18,24H,1-2,5-9,11-13,15H2/t17-,18+/m0/s1
• InChIKey: IALVSHDRRUHPSP-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.972544
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.20112671
• LogD (pH = 7.4): -0.11053664
• Log P: -0.10921444
• 摩尔折射率: 99.59 cm^3
• 极化性: 38.642754 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.44
• LOG S: -0.9
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 7