N-cyclopropyl-3-({2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}sulfonyl)benzamide

• ChemBase编号: 721447
• 分子式: C17H21N3O5S
• 平均质量: 379.43074
• 单一同位素质量: 379.12019179
• SMILES: S(=O)(=O)(N1CCC2(OC(=O)NC2)CC1)c1cc(C(=O)NC2CC2)ccc1
• Canonical SMILES: O=C1NCC2(O1)CCN(CC2)S(=O)(=O)c1cccc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C17H21N3O5S/c21-15(19-13-4-5-13)12-2-1-3-14(10-12)26(23,24)20-8-6-17(7-9-20)11-18-16(22)25-17/h1-3,10,13H,4-9,11H2,(H,18,22)(H,19,21)
• InChIKey: IJKXRKAOWIYWJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-({2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}sulfonyl)benzamide
• IUPAC传统名: N-cyclopropyl-3-{2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-ylsulfonyl}benzamide
• 别名: N-cyclopropyl-3-[(2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 12.123355
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.031931307
• LogD (pH = 7.4): -0.03193836
• Log P: -0.03193108
• 摩尔折射率: 93.5654 cm^3
• 极化性: 36.696262 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.32
• LOG S: -3.09
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 3