N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 437762
• 分子式: C17H28N4OS
• 平均质量: 336.49542
• 单一同位素质量: 336.19838254
• SMILES: n1c(sc(c1C)C)CCNC(=O)C1N(CC2(C1)CCNCC2)C
• Canonical SMILES: O=C(C1CC2(CN1C)CCNCC2)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C17H28N4OS/c1-12-13(2)23-15(20-12)4-7-19-16(22)14-10-17(11-21(14)3)5-8-18-9-6-17/h14,18H,4-11H2,1-3H3,(H,19,22)
• InChIKey: AJGOWPKGNHWKIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.46683
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.1278963
• LogD (pH = 7.4): -2.8777075
• Log P: 0.7763455
• 摩尔折射率: 93.673 cm^3
• 极化性: 36.52964 Å^3
• 极化表面积: 57.26 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: 2
• Log P: 1.14
• LOG S: -2.63
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 4