2-[(3,5-difluorophenyl)methyl]-8-(1,3-thiazol-2-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 838051
• 分子式: C18H19F2N3OS
• 平均质量: 363.4247664
• 单一同位素质量: 363.12168968
• SMILES: N1(C(=O)CC2(C1)CCN(c1nccs1)CC2)Cc1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(cc(c1)F)CN1CC2(CC1=O)CCN(CC2)c1nccs1
• InChI: InChI=1S/C18H19F2N3OS/c19-14-7-13(8-15(20)9-14)11-23-12-18(10-16(23)24)1-4-22(5-2-18)17-21-3-6-25-17/h3,6-9H,1-2,4-5,10-12H2
• InChIKey: QTOKCQOYYSOLIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,5-difluorophenyl)methyl]-8-(1,3-thiazol-2-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,5-difluorophenyl)methyl]-8-(1,3-thiazol-2-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,5-difluorobenzyl)-8-(1,3-thiazol-2-yl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8723855
• LogD (pH = 7.4): 2.8741615
• Log P: 2.8741841
• 摩尔折射率: 92.7748 cm^3
• 极化性: 34.59392 Å^3
• 极化表面积: 36.44 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: 2
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.62
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3