methyl 3-(3-methoxybenzamido)-5-({[1-(pyrrolidin-1-yl)cyclopentyl]formamido}methyl)benzoate

• ChemBase编号: 536731
• 分子式: C27H33N3O5
• 平均质量: 479.56802
• 单一同位素质量: 479.24202117
• SMILES: C1(C(=O)NCc2cc(C(=O)OC)cc(NC(=O)c3cc(OC)ccc3)c2)(N2CCCC2)CCCC1
• Canonical SMILES: COc1cccc(c1)C(=O)Nc1cc(CNC(=O)C2(CCCC2)N2CCCC2)cc(c1)C(=O)OC
• InChI: InChI=1S/C27H33N3O5/c1-34-23-9-7-8-20(17-23)24(31)29-22-15-19(14-21(16-22)25(32)35-2)18-28-26(33)27(10-3-4-11-27)30-12-5-6-13-30/h7-9,14-17H,3-6,10-13,18H2,1-2H3,(H,28,33)(H,29,31)
• InChIKey: QOUCKSVHOUSHBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(3-methoxybenzamido)-5-({[1-(pyrrolidin-1-yl)cyclopentyl]formamido}methyl)benzoate
• IUPAC传统名: methyl 3-(3-methoxybenzamido)-5-({[1-(pyrrolidin-1-yl)cyclopentyl]formamido}methyl)benzoate
• 别名: methyl 3-[(3-methoxybenzoyl)amino]-5-[({[1-(1-pyrrolidinyl)cyclopentyl]carbonyl}amino)methyl]benzoate

理论计算性质

JChem

• Acid pKa: 12.362961
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.66017985
• LogD (pH = 7.4): 2.3418639
• Log P: 3.7356963
• 摩尔折射率: 135.4202 cm^3
• 极化性: 51.412754 Å^3
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.33
• LOG S: -5.39
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 7