1-{7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-(thiophen-3-yl)propan-1-one

• ChemBase编号: 391458
• 分子式: C22H27FN2OS
• 平均质量: 386.5259832
• 单一同位素质量: 386.18281271
• SMILES: N1(C(=O)CCc2cscc2)CC2(CN(Cc3ccc(F)cc3)CCC2)CC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC2(C1)CCN(C2)C(=O)CCc1ccsc1
• InChI: InChI=1S/C22H27FN2OS/c23-20-5-2-18(3-6-20)14-24-11-1-9-22(16-24)10-12-25(17-22)21(26)7-4-19-8-13-27-15-19/h2-3,5-6,8,13,15H,1,4,7,9-12,14,16-17H2
• InChIKey: YSYCFAYLBHPWEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-(thiophen-3-yl)propan-1-one
• IUPAC传统名: 1-{7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-(thiophen-3-yl)propan-1-one
• 别名: 7-(4-fluorobenzyl)-2-[3-(3-thienyl)propanoyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.219411
• LogD (pH = 7.4): 2.99312
• Log P: 3.8913715
• 摩尔折射率: 108.2986 cm^3
• 极化性: 41.597527 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: 3.67
• LOG S: -4.19
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5