N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 734798
• 分子式: C15H21N5OS
• 平均质量: 319.42514
• 单一同位素质量: 319.14668132
• SMILES: c12nc(cn1ccs2)CNC(=O)C1NCC2(C1)CCNCC2
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)NCc1nc2n(c1)ccs2
• InChI: InChI=1S/C15H21N5OS/c21-13(12-7-15(10-18-12)1-3-16-4-2-15)17-8-11-9-20-5-6-22-14(20)19-11/h5-6,9,12,16,18H,1-4,7-8,10H2,(H,17,21)
• InChIKey: LGPUTXDOKFNGRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.473646
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -6.902187
• LogD (pH = 7.4): -5.602231
• Log P: -0.4514286
• 摩尔折射率: 96.4279 cm^3
• 极化性: 33.211643 Å^3
• 极化表面积: 70.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.54
• LOG S: -1.99
• 极化表面积: 70.46 Å^2
• 可自由旋转的化学键: 3