(4aS,8aR)-1-(4-hydroxybutyl)-6-(pyrrolidine-1-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 730320
• 分子式: C17H29N3O3
• 平均质量: 323.43046
• 单一同位素质量: 323.2208918
• SMILES: C(=O)(N1C[C@H]2[C@H](N(C(=O)CC2)CCCCO)CC1)N1CCCC1
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)N1CCCC1
• InChI: InChI=1S/C17H29N3O3/c21-12-4-3-10-20-15-7-11-19(13-14(15)5-6-16(20)22)17(23)18-8-1-2-9-18/h14-15,21H,1-13H2/t14-,15+/m0/s1
• InChIKey: KJDMPAZOVYFHAI-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(4-hydroxybutyl)-6-(pyrrolidine-1-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(4-hydroxybutyl)-6-(pyrrolidine-1-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(4-hydroxybutyl)-6-(pyrrolidin-1-ylcarbonyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 极化性: 34.06304 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.972544
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.65084743
• LogD (pH = 7.4): -0.6508464
• Log P: -0.6508464
• 摩尔折射率: 88.4351 cm^3

Provided by Chembridge

• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.09