(4aS,8aR)-6-[(2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1-propyl-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 438709
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2)CN1C[C@H]2[C@H](N(C(=O)CC2)CCC)CC1
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1cc2ccccc2[nH]c1=O
• InChI: InChI=1S/C21H27N3O2/c1-2-10-24-19-9-11-23(13-16(19)7-8-20(24)25)14-17-12-15-5-3-4-6-18(15)22-21(17)26/h3-6,12,16,19H,2,7-11,13-14H2,1H3,(H,22,26)/t16-,19+/m0/s1
• InChIKey: BTQQMKAXLMBZFM-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1-propyl-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[(2-oxo-1H-quinolin-3-yl)methyl]-1-propyl-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1-propyloctahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.5557375
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2076513
• LogD (pH = 7.4): 0.49445134
• Log P: 1.8252639
• 摩尔折射率: 104.7728 cm^3
• 极化性: 39.526573 Å^3
• 极化表面积: 52.65 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: 2.89
• LOG S: -4.25
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4