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

• ChemBase编号: 534053
• 分子式: C19H26N2O2S
• 平均质量: 346.48694
• 单一同位素质量: 346.17149908
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(C(=O)Cc2cscc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CCC1)Cc1cscc1
• InChI: InChI=1S/C19H26N2O2S/c22-17(11-16-5-10-24-13-16)21-9-7-19(14-21)6-2-8-20(18(19)23)12-15-3-1-4-15/h5,10,13,15H,1-4,6-9,11-12,14H2
• InChIKey: SVEFNPGXVFQXFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-[2-(thiophen-3-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-[2-(thiophen-3-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-2-(3-thienylacetyl)-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): 2.2088993
• LogD (pH = 7.4): 2.2089005
• Log P: 2.2089005
• 摩尔折射率: 95.2429 cm^3
• 极化性: 36.84458 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: 2
• 质子供体: 0
• Log P: 2.65
• LOG S: -3.99
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4