6-(2,1,3-benzothiadiazol-5-ylmethyl)-N-[2-(cyclohex-1-en-1-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 838379
• 分子式: C23H30N4OS
• 平均质量: 410.5755
• 单一同位素质量: 410.2140326
• SMILES: C12(C(C1)C(=O)NCCC1=CCCCC1)CCN(Cc1cc3c(nsn3)cc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1ccc2c(c1)nsn2)NCCC1=CCCCC1
• InChI: InChI=1S/C23H30N4OS/c28-22(24-11-8-17-4-2-1-3-5-17)19-15-23(19)9-12-27(13-10-23)16-18-6-7-20-21(14-18)26-29-25-20/h4,6-7,14,19H,1-3,5,8-13,15-16H2,(H,24,28)
• InChIKey: KFJPQUYALCKDMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,1,3-benzothiadiazol-5-ylmethyl)-N-[2-(cyclohex-1-en-1-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-(2,1,3-benzothiadiazol-5-ylmethyl)-N-[2-(cyclohex-1-en-1-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(2,1,3-benzothiadiazol-5-ylmethyl)-N-[2-(1-cyclohexen-1-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.916571
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3907219
• LogD (pH = 7.4): 3.1381714
• Log P: 3.7467747
• 摩尔折射率: 118.6784 cm^3
• 极化性: 46.405922 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.61
• LOG S: -4.52
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6