7-(cyclobutylmethyl)-2-[3-(thiophen-3-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 575848
• 分子式: C20H28N2O2S
• 平均质量: 360.51352
• 单一同位素质量: 360.18714915
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(C(=O)CCc2cscc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CCC1)CCc1cscc1
• InChI: InChI=1S/C20H28N2O2S/c23-18(6-5-17-7-12-25-14-17)22-11-9-20(15-22)8-2-10-21(19(20)24)13-16-3-1-4-16/h7,12,14,16H,1-6,8-11,13,15H2
• InChIKey: AJPFIMOZQMOKFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-[3-(thiophen-3-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-[3-(thiophen-3-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-2-[3-(3-thienyl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.653468
• LogD (pH = 7.4): 2.653469
• Log P: 2.6534693
• 摩尔折射率: 99.8439 cm^3
• 极化性: 38.68292 Å^3
• 极化表面积: 40.62 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: 2.18
• LOG S: -3.93
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5