8-methyl-2-propyl-N-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 556857
• 分子式: C17H28N4OS
• 平均质量: 336.49542
• 单一同位素质量: 336.19838254
• SMILES: N1(C(C(=O)NCc2nccs2)CC2(C1)CCN(CC2)C)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)NCc1nccs1)CCN(CC2)C
• InChI: InChI=1S/C17H28N4OS/c1-3-7-21-13-17(4-8-20(2)9-5-17)11-14(21)16(22)19-12-15-18-6-10-23-15/h6,10,14H,3-5,7-9,11-13H2,1-2H3,(H,19,22)
• InChIKey: JUAPMWLUMJPVKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-2-propyl-N-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: 8-methyl-2-propyl-N-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: 8-methyl-2-propyl-N-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.226307
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.9376645
• LogD (pH = 7.4): -2.266047
• Log P: 1.0244801
• 摩尔折射率: 93.8931 cm^3
• 极化性: 36.692307 Å^3
• 极化表面积: 48.47 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: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.08
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5