6-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 844654
• 分子式: C25H30N4O2S
• 平均质量: 450.5963
• 单一同位素质量: 450.20894722
• SMILES: C1(C2(C1)CCN(Cc1cc3c(nsn3)cc1)CC2)C(=O)N(CCOc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)OCCN(C(=O)C1CC21CCN(CC2)Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C25H30N4O2S/c1-18-3-6-20(7-4-18)31-14-13-28(2)24(30)21-16-25(21)9-11-29(12-10-25)17-19-5-8-22-23(15-19)27-32-26-22/h3-8,15,21H,9-14,16-17H2,1-2H3
• InChIKey: CQNUHOZFDQVNRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6965501
• LogD (pH = 7.4): 3.4439998
• Log P: 4.0526032
• 摩尔折射率: 127.8955 cm^3
• 极化性: 50.20099 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.04
• LOG S: -2.93
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7