(4aR,8aS)-6-(3-fluorobenzoyl)-1-(pyridin-3-ylmethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 654076
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)c3cc(F)ccc3)CC2)CCC1=O)Cc1cnccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)N1CC[C@H]2[C@@H](C1)CCC(=O)N2Cc1cccnc1
• InChI: InChI=1S/C21H22FN3O2/c22-18-5-1-4-16(11-18)21(27)24-10-8-19-17(14-24)6-7-20(26)25(19)13-15-3-2-9-23-12-15/h1-5,9,11-12,17,19H,6-8,10,13-14H2/t17-,19+/m1/s1
• InChIKey: IRRQMJCNSMNCGJ-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-(3-fluorobenzoyl)-1-(pyridin-3-ylmethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-6-(3-fluorobenzoyl)-1-(pyridin-3-ylmethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-6-(3-fluorobenzoyl)-1-(3-pyridinylmethyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3737425
• LogD (pH = 7.4): 1.4449967
• Log P: 1.4460062
• 摩尔折射率: 99.9643 cm^3
• 极化性: 37.857452 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.78
• LOG S: -2.81
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3