methyl 1-methyl-5-({8-methyl-2,8-diazaspiro[4.5]decan-2-yl}sulfonyl)-1H-pyrrole-2-carboxylate

• ChemBase编号: 351895
• 分子式: C16H25N3O4S
• 平均质量: 355.4524
• 单一同位素质量: 355.1565773
• SMILES: S(=O)(=O)(c1n(c(cc1)C(=O)OC)C)N1CC2(CC1)CCN(CC2)C
• Canonical SMILES: COC(=O)c1ccc(n1C)S(=O)(=O)N1CCC2(C1)CCN(CC2)C
• InChI: InChI=1S/C16H25N3O4S/c1-17-9-6-16(7-10-17)8-11-19(12-16)24(21,22)14-5-4-13(18(14)2)15(20)23-3/h4-5H,6-12H2,1-3H3
• InChIKey: NUVDUUZZQAPZNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-methyl-5-({8-methyl-2,8-diazaspiro[4.5]decan-2-yl}sulfonyl)-1H-pyrrole-2-carboxylate
• IUPAC传统名: methyl 1-methyl-5-{8-methyl-2,8-diazaspiro[4.5]decan-2-ylsulfonyl}pyrrole-2-carboxylate
• 别名: methyl 1-methyl-5-[(8-methyl-2,8-diazaspiro[4.5]dec-2-yl)sulfonyl]-1H-pyrrole-2-carboxylate

理论计算性质

JChem

• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1717043
• LogD (pH = 7.4): -0.4275009
• Log P: 0.7348328
• 摩尔折射率: 91.7565 cm^3
• 极化性: 36.20744 Å^3

Provided by Chembridge

• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0
• Log P: 1.0
• LOG S: -1.64