N-cyclopropyl-3-({2-oxo-1-oxa-3,7-diazaspiro[4.5]decan-7-yl}sulfonyl)benzamide

• ChemBase编号: 853247
• 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)NC2)CCC1)c1cc(C(=O)NC2CC2)ccc1
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)S(=O)(=O)c1cccc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C17H21N3O5S/c21-15(19-13-5-6-13)12-3-1-4-14(9-12)26(23,24)20-8-2-7-17(11-20)10-18-16(22)25-17/h1,3-4,9,13H,2,5-8,10-11H2,(H,18,22)(H,19,21)
• InChIKey: SVUCIYUJTVLKPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-({2-oxo-1-oxa-3,7-diazaspiro[4.5]decan-7-yl}sulfonyl)benzamide
• IUPAC传统名: N-cyclopropyl-3-{2-oxo-1-oxa-3,7-diazaspiro[4.5]decan-7-ylsulfonyl}benzamide
• 别名: N-cyclopropyl-3-[(2-oxo-1-oxa-3,7-diazaspiro[4.5]dec-7-yl)sulfonyl]benzamide

理论计算性质

JChem

• LogD (pH = 5.5): 0.4254716
• LogD (pH = 7.4): 0.42546377
• Log P: 0.42547184
• 摩尔折射率: 93.3446 cm^3
• 极化性: 36.696243 Å^3
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.078291
• 质子受体: 4
• 质子供体: 2

Provided by Chembridge

• Log P: 1.11
• LOG S: -2.91
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 2