N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 468878
• 分子式: C16H26N4OS
• 平均质量: 322.46884
• 单一同位素质量: 322.18273247
• SMILES: N1(C(C(=O)NCc2nc(cs2)CC)CC2(C1)CCNCC2)C
• Canonical SMILES: CCc1csc(n1)CNC(=O)C1CC2(CN1C)CCNCC2
• InChI: InChI=1S/C16H26N4OS/c1-3-12-10-22-14(19-12)9-18-15(21)13-8-16(11-20(13)2)4-6-17-7-5-16/h10,13,17H,3-9,11H2,1-2H3,(H,18,21)
• InChIKey: KEYUOJNNXCEWMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.2767725
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.8282614
• LogD (pH = 7.4): -2.6441913
• Log P: 0.5940078
• 摩尔折射率: 88.5442 cm^3
• 极化性: 34.770615 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: 1.21
• LOG S: -2.58
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 4