3-benzyl-1-[(4-fluorophenyl)methyl]-6-(thiolan-3-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 471767
• 分子式: C26H27FN2OS
• 平均质量: 434.5687832
• 单一同位素质量: 434.18281271
• SMILES: n1(c2c(cc(c1=O)Cc1ccccc1)CN(CC2)C1CCSC1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1c2CCN(Cc2cc(c1=O)Cc1ccccc1)C1CSCC1
• InChI: InChI=1S/C26H27FN2OS/c27-23-8-6-20(7-9-23)16-29-25-10-12-28(24-11-13-31-18-24)17-22(25)15-21(26(29)30)14-19-4-2-1-3-5-19/h1-9,15,24H,10-14,16-18H2
• InChIKey: SPDCABPLBGNPFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-1-[(4-fluorophenyl)methyl]-6-(thiolan-3-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-benzyl-1-[(4-fluorophenyl)methyl]-6-(thiolan-3-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-benzyl-1-(4-fluorobenzyl)-6-(tetrahydro-3-thienyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5302967
• LogD (pH = 7.4): 3.3037267
• Log P: 4.1234655
• 摩尔折射率: 128.3162 cm^3
• 极化性: 48.48218 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 4.45
• LOG S: -5.67
• 极化表面积: 25.24 Å^2
• 可自由旋转的化学键: 5