methyl 4-({[(3S,5S)-5-{[2-(2H-1,3-benzodioxol-5-yl)ethyl]carbamoyl}-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino}methyl)benzoate

• ChemBase编号: 835379
• 分子式: C30H32ClN3O5
• 平均质量: 550.04518
• 单一同位素质量: 549.20304882
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@@H](C1)NCc1ccc(C(=O)OC)cc1)Cc1ccc(Cl)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN[C@@H]1CN([C@@H](C1)C(=O)NCCc1ccc2c(c1)OCO2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C30H32ClN3O5/c1-37-30(36)23-7-2-21(3-8-23)16-33-25-15-26(34(18-25)17-22-4-9-24(31)10-5-22)29(35)32-13-12-20-6-11-27-28(14-20)39-19-38-27/h2-11,14,25-26,33H,12-13,15-19H2,1H3,(H,32,35)/t25-,26-/m0/s1
• InChIKey: DDXCOYYEICYELP-UIOOFZCWSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({[(3S,5S)-5-{[2-(2H-1,3-benzodioxol-5-yl)ethyl]carbamoyl}-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino}methyl)benzoate
• IUPAC传统名: methyl 4-({[(3S,5S)-5-{[2-(2H-1,3-benzodioxol-5-yl)ethyl]carbamoyl}-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino}methyl)benzoate
• 别名: methyl 4-({[(3S,5S)-5-({[2-(1,3-benzodioxol-5-yl)ethyl]amino}carbonyl)-1-(4-chlorobenzyl)-3-pyrrolidinyl]amino}methyl)benzoate

理论计算性质

JChem

• Acid pKa: 14.54295
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5108203
• LogD (pH = 7.4): 2.9822931
• Log P: 4.573477
• 摩尔折射率: 149.0177 cm^3
• 极化性: 58.369583 Å^3
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 5.08
• LOG S: -5.08
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 10