methyl 9-(4-methanesulfonylpiperazin-1-yl)-3-azaspiro[5.5]undecane-3-carboxylate

• ChemBase编号: 681826
• 分子式: C17H31N3O4S
• 平均质量: 373.51074
• 单一同位素质量: 373.20352749
• SMILES: S(=O)(=O)(N1CCN(C2CCC3(CCN(C(=O)OC)CC3)CC2)CC1)C
• Canonical SMILES: COC(=O)N1CCC2(CC1)CCC(CC2)N1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C17H31N3O4S/c1-24-16(21)19-9-7-17(8-10-19)5-3-15(4-6-17)18-11-13-20(14-12-18)25(2,22)23/h15H,3-14H2,1-2H3
• InChIKey: YXJVVTYVBAZEEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-(4-methanesulfonylpiperazin-1-yl)-3-azaspiro[5.5]undecane-3-carboxylate
• IUPAC传统名: methyl 9-(4-methanesulfonylpiperazin-1-yl)-3-azaspiro[5.5]undecane-3-carboxylate
• 别名: methyl 9-[4-(methylsulfonyl)piperazin-1-yl]-3-azaspiro[5.5]undecane-3-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7484909
• LogD (pH = 7.4): -0.11454428
• Log P: 0.23484811
• 摩尔折射率: 96.368 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: 5
• 质子供体: 0
• Log P: 1.3
• LOG S: -2.02
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 2