N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 705314
• 分子式: C17H26N4OS
• 平均质量: 334.47954
• 单一同位素质量: 334.18273247
• SMILES: n1c(sc2c1CCC2)CCNC(=O)C1NCC2(C1)CCNCC2
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)NCCc1sc2c(n1)CCC2
• InChI: InChI=1S/C17H26N4OS/c22-16(13-10-17(11-20-13)5-8-18-9-6-17)19-7-4-15-21-12-2-1-3-14(12)23-15/h13,18,20H,1-11H2,(H,19,22)
• InChIKey: RWTSMHUOBRDVCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.345266
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -5.811473
• LogD (pH = 7.4): -4.521205
• Log P: 0.63010746
• 摩尔折射率: 91.126 cm^3
• 极化性: 35.806362 Å^3
• 极化表面积: 66.05 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: 4
• 质子供体: 3
• Log P: 0.95
• LOG S: -2.45
• 极化表面积: 66.05 Å^2
• 可自由旋转的化学键: 4