3,5-dimethyl-4-({[1-(morpholin-4-yl)cycloheptyl]methyl}carbamoyl)-1H-pyrrole-2-carboxylic acid

• ChemBase编号: 530754
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: c1(c(c([nH]c1C)C(=O)O)C)C(=O)NCC1(N2CCOCC2)CCCCCC1
• Canonical SMILES: O=C(c1c(C)[nH]c(c1C)C(=O)O)NCC1(CCCCCC1)N1CCOCC1
• InChI: InChI=1S/C20H31N3O4/c1-14-16(15(2)22-17(14)19(25)26)18(24)21-13-20(7-5-3-4-6-8-20)23-9-11-27-12-10-23/h22H,3-13H2,1-2H3,(H,21,24)(H,25,26)
• InChIKey: ISWOPELZOMURRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-4-({[1-(morpholin-4-yl)cycloheptyl]methyl}carbamoyl)-1H-pyrrole-2-carboxylic acid
• IUPAC传统名: 3,5-dimethyl-4-({[1-(morpholin-4-yl)cycloheptyl]methyl}carbamoyl)-1H-pyrrole-2-carboxylic acid
• 别名: 3,5-dimethyl-4-({[(1-morpholin-4-ylcycloheptyl)methyl]amino}carbonyl)-1H-pyrrole-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3672209
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.3318699
• LogD (pH = 7.4): -0.5127464
• Log P: -0.33535504
• 摩尔折射率: 104.7149 cm^3
• 极化性: 39.629944 Å^3
• 极化表面积: 94.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.5
• LOG S: -4.09
• 极化表面积: 94.66 Å^2
• 可自由旋转的化学键: 5