(4aS,8aR)-6-[(3-fluorophenyl)methyl]-1-[2-(1H-imidazol-4-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 707656
• 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)Cc2cc(F)ccc2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: Fc1cccc(c1)CN1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1c[nH]cn1
• InChI: InChI=1S/C20H25FN4O/c21-17-3-1-2-15(10-17)12-24-8-7-19-16(13-24)4-5-20(26)25(19)9-6-18-11-22-14-23-18/h1-3,10-11,14,16,19H,4-9,12-13H2,(H,22,23)/t16-,19+/m0/s1
• InChIKey: VDNDGBFJVHEYFN-QFBILLFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.101824
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0632846
• LogD (pH = 7.4): 0.439959
• Log P: 1.5070976
• 摩尔折射率: 98.9241 cm^3
• 极化性: 37.9277 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 1.71
• LOG S: -3.26
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5