N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2,5-dimethyl-1-phenyl-1H-pyrrole-3-carboxamide

• ChemBase编号: 479481
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: c1(c(n(c(c1)C)c1ccccc1)C)C(=O)NC1CC2(OCC1)CCOCC2
• Canonical SMILES: O=C(c1cc(n(c1C)c1ccccc1)C)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C22H28N2O3/c1-16-14-20(17(2)24(16)19-6-4-3-5-7-19)21(25)23-18-8-11-27-22(15-18)9-12-26-13-10-22/h3-7,14,18H,8-13,15H2,1-2H3,(H,23,25)
• InChIKey: SXMAIISKXLRLLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2,5-dimethyl-1-phenyl-1H-pyrrole-3-carboxamide
• IUPAC传统名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
• 别名: N-1,9-dioxaspiro[5.5]undec-4-yl-2,5-dimethyl-1-phenyl-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• LogD (pH = 5.5): 2.2543442
• LogD (pH = 7.4): 2.2543445
• Log P: 2.2543445
• 摩尔折射率: 116.9255 cm^3
• 极化性: 41.170696 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 15.286311
• 质子受体: 3
• 质子供体: 1

Provided by Chembridge

• Log P: 3.15
• LOG S: -5.26
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1