N-cyclopropyl-3-({1-oxaspiro[4.5]decan-3-yl}sulfamoyl)benzamide

• ChemBase编号: 411413
• 分子式: C19H26N2O4S
• 平均质量: 378.48574
• 单一同位素质量: 378.16132832
• SMILES: S(=O)(=O)(NC1CC2(OC1)CCCCC2)c1cc(C(=O)NC2CC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NC1COC2(C1)CCCCC2)NC1CC1
• InChI: InChI=1S/C19H26N2O4S/c22-18(20-15-7-8-15)14-5-4-6-17(11-14)26(23,24)21-16-12-19(25-13-16)9-2-1-3-10-19/h4-6,11,15-16,21H,1-3,7-10,12-13H2,(H,20,22)
• InChIKey: AKIRGCQTPHTFGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-({1-oxaspiro[4.5]decan-3-yl}sulfamoyl)benzamide
• IUPAC传统名: N-cyclopropyl-3-({1-oxaspiro[4.5]decan-3-yl}sulfamoyl)benzamide
• 别名: N-cyclopropyl-3-[(1-oxaspiro[4.5]dec-3-ylamino)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.866075
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9670825
• LogD (pH = 7.4): 1.9657861
• Log P: 1.9670992
• 摩尔折射率: 98.8128 cm^3
• 极化性: 39.07694 Å^3
• 极化表面积: 84.5 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: 2
• Log P: 2.23
• LOG S: -3.86
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 4