N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,2-dimethyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 567264
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: C(=O)(C1N(CC2(C1)CCNCC2)C)N(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: CN1CC2(CC1C(=O)N(Cc1ccc3c(c1)nsn3)C)CCNCC2
• InChI: InChI=1S/C18H25N5OS/c1-22(11-13-3-4-14-15(9-13)21-25-20-14)17(24)16-10-18(12-23(16)2)5-7-19-8-6-18/h3-4,9,16,19H,5-8,10-12H2,1-2H3
• InChIKey: FPYFXSQKBMUWEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,2-dimethyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,2-dimethyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,2-dimethyl-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.619709
• LogD (pH = 7.4): -2.3784137
• Log P: 1.3974477
• 摩尔折射率: 100.1695 cm^3
• 极化性: 39.689697 Å^3

Provided by Chembridge

• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.61