1-(4-{7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 376266
• 分子式: C22H25FN2O2S
• 平均质量: 400.5095032
• 单一同位素质量: 400.16207727
• SMILES: c1(C(=O)N2CC3(CN(Cc4ccc(F)cc4)CCC3)CC2)cc(sc1)C(=O)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC2(C1)CCN(C2)C(=O)c1csc(c1)C(=O)C
• InChI: InChI=1S/C22H25FN2O2S/c1-16(26)20-11-18(13-28-20)21(27)25-10-8-22(15-25)7-2-9-24(14-22)12-17-3-5-19(23)6-4-17/h3-6,11,13H,2,7-10,12,14-15H2,1H3
• InChIKey: DLCDLCAZDOEVLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[7-(4-fluorobenzyl)-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.763541
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1843158
• LogD (pH = 7.4): 2.8135848
• Log P: 3.1567245
• 摩尔折射率: 109.8331 cm^3
• 极化性: 41.489063 Å^3
• 极化表面积: 40.62 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: 0
• Log P: 3.1
• LOG S: -4.43
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4