6-oxo-7-(propan-2-yl)-N-[2-(thiophen-2-yl)ethyl]-2,7-diazaspiro[4.5]decane-2-carboxamide

• ChemBase编号: 498679
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: C12(C(=O)N(C(C)C)CCC2)CN(C(=O)NCCc2sccc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C(C)C)NCCc1cccs1
• InChI: InChI=1S/C18H27N3O2S/c1-14(2)21-10-4-7-18(16(21)22)8-11-20(13-18)17(23)19-9-6-15-5-3-12-24-15/h3,5,12,14H,4,6-11,13H2,1-2H3,(H,19,23)
• InChIKey: DDYZUNSJHZIUTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-7-(propan-2-yl)-N-[2-(thiophen-2-yl)ethyl]-2,7-diazaspiro[4.5]decane-2-carboxamide
• IUPAC传统名: 7-isopropyl-6-oxo-N-[2-(thiophen-2-yl)ethyl]-2,7-diazaspiro[4.5]decane-2-carboxamide
• 别名: 7-isopropyl-6-oxo-N-[2-(2-thienyl)ethyl]-2,7-diazaspiro[4.5]decane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.34426
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9585015
• LogD (pH = 7.4): 1.958502
• Log P: 1.958502
• 摩尔折射率: 95.9809 cm^3
• 极化性: 36.87886 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 2.62
• LOG S: -3.99
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4