(4aS,8aR)-1-(2-aminoethyl)-6-[(8-fluoroquinolin-2-yl)methyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 779193
• 分子式: C20H25FN4O
• 平均质量: 356.4371032
• 单一同位素质量: 356.20123966
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2nc3c(F)cccc3cc2)CCC1=O)CCN
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C20H25FN4O/c21-17-3-1-2-14-4-6-16(23-20(14)17)13-24-10-8-18-15(12-24)5-7-19(26)25(18)11-9-22/h1-4,6,15,18H,5,7-13,22H2/t15-,18+/m0/s1
• InChIKey: KNZWNJPIVDQICA-MAUKXSAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9708242
• LogD (pH = 7.4): -1.1080415
• Log P: 1.0247526
• 摩尔折射率: 98.5284 cm^3
• 极化性: 39.654465 Å^3
• 极化表面积: 62.46 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: 4
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.87
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 4