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

• ChemBase编号: 631462
• 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(c3c4c(ncc3)cccc4)CC2)CCC1=O)CCCOC
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1ccnc2c1cccc2
• InChI: InChI=1S/C21H27N3O2/c1-26-14-4-12-24-19-10-13-23(15-16(19)7-8-21(24)25)20-9-11-22-18-6-3-2-5-17(18)20/h2-3,5-6,9,11,16,19H,4,7-8,10,12-15H2,1H3/t16-,19+/m0/s1
• InChIKey: CZWHWLPVUUMHAM-QFBILLFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.46066087
• LogD (pH = 7.4): 1.1239791
• Log P: 1.7771939
• 摩尔折射率: 102.6792 cm^3
• 极化性: 40.625015 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.82
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5