2-[(4-methoxypiperidin-1-yl)sulfonyl]-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 373312
• 分子式: C17H31N3O4S
• 平均质量: 373.51074
• 单一同位素质量: 373.20352749
• SMILES: S(=O)(=O)(N1CC2(C(=O)N(C(C)C)CCC2)CC1)N1CCC(CC1)OC
• Canonical SMILES: COC1CCN(CC1)S(=O)(=O)N1CCC2(C1)CCCN(C2=O)C(C)C
• InChI: InChI=1S/C17H31N3O4S/c1-14(2)20-9-4-7-17(16(20)21)8-12-19(13-17)25(22,23)18-10-5-15(24-3)6-11-18/h14-15H,4-13H2,1-3H3
• InChIKey: YQBORFIGGQZCET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methoxypiperidin-1-yl)sulfonyl]-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-isopropyl-2-(4-methoxypiperidin-1-ylsulfonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-isopropyl-2-[(4-methoxypiperidin-1-yl)sulfonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4101228
• LogD (pH = 7.4): -0.41012156
• Log P: -0.41012153
• 摩尔折射率: 96.6842 cm^3
• 极化性: 38.64919 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.54
• LOG S: -2.77
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 2