2-methyl-8-[(5-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)sulfonyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 435400
• 分子式: C17H21N3O5S
• 平均质量: 379.43074
• 单一同位素质量: 379.12019179
• SMILES: S(=O)(=O)(c1cc2oc(=O)[nH]c2cc1C)N1CCC2(CN(C(=O)C2)C)CC1
• Canonical SMILES: O=C1CC2(CN1C)CCN(CC2)S(=O)(=O)c1cc2oc(=O)[nH]c2cc1C
• InChI: InChI=1S/C17H21N3O5S/c1-11-7-12-13(25-16(22)18-12)8-14(11)26(23,24)20-5-3-17(4-6-20)9-15(21)19(2)10-17/h7-8H,3-6,9-10H2,1-2H3,(H,18,22)
• InChIKey: JEVQGWANPWEELD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-[(5-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)sulfonyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-methyl-8-(5-methyl-2-oxo-3H-1,3-benzoxazol-6-ylsulfonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-methyl-8-[(5-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)sulfonyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 9.234704
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.33832943
• LogD (pH = 7.4): 0.33241364
• Log P: 0.33840558
• 摩尔折射率: 95.8178 cm^3
• 极化性: 36.797607 Å^3
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.33
• 极化表面积: 103.69 Å^2
• 可自由旋转的化学键: 1