N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-{spiro[2.3]hexane-1-carbonyl}piperidine-4-carboxamide

• ChemBase编号: 640433
• 分子式: C22H26N4O2S
• 平均质量: 410.53244
• 单一同位素质量: 410.17764709
• SMILES: C1(C2(C1)CCC2)C(=O)N1CCC(C(=O)Nc2cc(c3nnc(s3)C)ccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CC21CCC2)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C22H26N4O2S/c1-14-24-25-20(29-14)16-4-2-5-17(12-16)23-19(27)15-6-10-26(11-7-15)21(28)18-13-22(18)8-3-9-22/h2,4-5,12,15,18H,3,6-11,13H2,1H3,(H,23,27)
• InChIKey: CSLZIAXXPPSKMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-{spiro[2.3]hexane-1-carbonyl}piperidine-4-carboxamide
• IUPAC传统名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-{spiro[2.3]hexane-1-carbonyl}piperidine-4-carboxamide
• 别名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-(spiro[2.3]hex-1-ylcarbonyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.732824
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.195055
• LogD (pH = 7.4): 2.1950624
• Log P: 2.1950626
• 摩尔折射率: 125.0137 cm^3
• 极化性: 43.449497 Å^3
• 极化表面积: 75.19 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: 1
• Log P: 1.0
• LOG S: -6.3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4