methyl 5-{1,8-dioxa-4,11-diazaspiro[5.6]dodecane-4-sulfonyl}-1-methyl-1H-pyrrole-2-carboxylate

• ChemBase编号: 842128
• 分子式: C15H23N3O6S
• 平均质量: 373.42462
• 单一同位素质量: 373.13075647
• SMILES: S(=O)(=O)(c1n(c(cc1)C(=O)OC)C)N1CC2(OCC1)CNCCOC2
• Canonical SMILES: COC(=O)c1ccc(n1C)S(=O)(=O)N1CCOC2(C1)CNCCOC2
• InChI: InChI=1S/C15H23N3O6S/c1-17-12(14(19)22-2)3-4-13(17)25(20,21)18-6-8-24-15(10-18)9-16-5-7-23-11-15/h3-4,16H,5-11H2,1-2H3
• InChIKey: COLJCQUSOGVDAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{1,8-dioxa-4,11-diazaspiro[5.6]dodecane-4-sulfonyl}-1-methyl-1H-pyrrole-2-carboxylate
• IUPAC传统名: methyl 5-{1,8-dioxa-4,11-diazaspiro[5.6]dodecane-4-sulfonyl}-1-methylpyrrole-2-carboxylate
• 别名: methyl 5-(1,8-dioxa-4,11-diazaspiro[5.6]dodec-4-ylsulfonyl)-1-methyl-1H-pyrrole-2-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.4991415
• LogD (pH = 7.4): -2.0072124
• Log P: -0.47491056
• 摩尔折射率: 89.2541 cm^3
• 极化性: 35.85578 Å^3
• 极化表面积: 99.1 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: 7
• 质子供体: 1
• Log P: 0.57
• LOG S: -1.4
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 3