(4aS,8aR)-1-(3-hydroxypropyl)-6-(4-methylquinolin-2-yl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 834439
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1([C@H]2[C@H](CN(c3nc4c(c(c3)C)cccc4)CC2)CCC1=O)CCCO
• Canonical SMILES: OCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1cc(C)c2c(n1)cccc2
• InChI: InChI=1S/C21H27N3O2/c1-15-13-20(22-18-6-3-2-5-17(15)18)23-11-9-19-16(14-23)7-8-21(26)24(19)10-4-12-25/h2-3,5-6,13,16,19,25H,4,7-12,14H2,1H3/t16-,19+/m0/s1
• InChIKey: TWVRGCGPHYCYKU-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-hydroxypropyl)-6-(4-methylquinolin-2-yl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(3-hydroxypropyl)-6-(4-methylquinolin-2-yl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(3-hydroxypropyl)-6-(4-methylquinolin-2-yl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.932507
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.172917
• LogD (pH = 7.4): 2.1777365
• Log P: 2.2419462
• 摩尔折射率: 103.2827 cm^3
• 极化性: 40.47197 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.74
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4