methyl 5-{2,7-diazaspiro[4.5]decane-2-sulfonyl}-1-methyl-1H-pyrrole-2-carboxylate

• ChemBase编号: 434399
• 分子式: C15H23N3O4S
• 平均质量: 341.42582
• 单一同位素质量: 341.14092723
• SMILES: S(=O)(=O)(c1n(c(cc1)C(=O)OC)C)N1CC2(CC1)CNCCC2
• Canonical SMILES: COC(=O)c1ccc(n1C)S(=O)(=O)N1CCC2(C1)CCCNC2
• InChI: InChI=1S/C15H23N3O4S/c1-17-12(14(19)22-2)4-5-13(17)23(20,21)18-9-7-15(11-18)6-3-8-16-10-15/h4-5,16H,3,6-11H2,1-2H3
• InChIKey: ZAEAERNSERMXAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{2,7-diazaspiro[4.5]decane-2-sulfonyl}-1-methyl-1H-pyrrole-2-carboxylate
• IUPAC传统名: methyl 5-{2,7-diazaspiro[4.5]decane-2-sulfonyl}-1-methylpyrrole-2-carboxylate
• 别名: methyl 5-(2,7-diazaspiro[4.5]dec-2-ylsulfonyl)-1-methyl-1H-pyrrole-2-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7166162
• LogD (pH = 7.4): -2.1008065
• Log P: 0.50769234
• 摩尔折射率: 86.3078 cm^3
• 极化性: 34.376537 Å^3
• 极化表面积: 80.64 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: 5
• 质子供体: 1
• Log P: 1.62
• LOG S: -2.06
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 3