N-cyclopropyl-3-({3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonan-7-yl}sulfonyl)benzamide

• ChemBase编号: 498046
• 分子式: C17H21N3O5S
• 平均质量: 379.43074
• 单一同位素质量: 379.12019179
• SMILES: S(=O)(=O)(N1CC2(OC(=O)N(C2)C)CC1)c1cc(C(=O)NC2CC2)ccc1
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)S(=O)(=O)c1cccc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C17H21N3O5S/c1-19-10-17(25-16(19)22)7-8-20(11-17)26(23,24)14-4-2-3-12(9-14)15(21)18-13-5-6-13/h2-4,9,13H,5-8,10-11H2,1H3,(H,18,21)
• InChIKey: JXAUEEUTMLZMII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-({3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonan-7-yl}sulfonyl)benzamide
• IUPAC传统名: N-cyclopropyl-3-{3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonan-7-ylsulfonyl}benzamide
• 别名: N-cyclopropyl-3-[(3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]non-7-yl)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.113052
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.13178511
• LogD (pH = 7.4): 0.13178517
• Log P: 0.13178524
• 摩尔折射率: 93.5967 cm^3
• 极化性: 36.696243 Å^3
• 极化表面积: 96.02 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: 5
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.56
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 3