2-[9-(cyclopropanesulfonyl)-7-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]acetamide

• ChemBase编号: 559254
• 分子式: C15H27N3O4S
• 平均质量: 345.45758
• 单一同位素质量: 345.17222736
• SMILES: S(=O)(=O)(N1CC(C2(CC1)CCN(CC(=O)N)CC2)CO)C1CC1
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)CC(=O)N)S(=O)(=O)C1CC1
• InChI: InChI=1S/C15H27N3O4S/c16-14(20)10-17-6-3-15(4-7-17)5-8-18(9-12(15)11-19)23(21,22)13-1-2-13/h12-13,19H,1-11H2,(H2,16,20)
• InChIKey: YQDFYRXZXBZHHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[9-(cyclopropanesulfonyl)-7-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]acetamide
• IUPAC传统名: 2-[9-(cyclopropanesulfonyl)-7-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]acetamide
• 别名: 2-[9-(cyclopropylsulfonyl)-7-(hydroxymethyl)-3,9-diazaspiro[5.5]undec-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.303007
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.1645846
• LogD (pH = 7.4): -2.46325
• Log P: -1.9965267
• 摩尔折射率: 87.218 cm^3
• 极化性: 34.918 Å^3
• 极化表面积: 103.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.31
• LOG S: -1.91
• 极化表面积: 103.94 Å^2
• 可自由旋转的化学键: 4