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

• ChemBase编号: 784093
• 分子式: C30H33N3O5
• 平均质量: 515.60012
• 单一同位素质量: 515.24202117
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@@H](C1)NCc1ccc(C(=O)OC)cc1)Cc1ccccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN[C@@H]1CN([C@@H](C1)C(=O)NCCc1ccc2c(c1)OCO2)Cc1ccccc1
• InChI: InChI=1S/C30H33N3O5/c1-36-30(35)24-10-7-22(8-11-24)17-32-25-16-26(33(19-25)18-23-5-3-2-4-6-23)29(34)31-14-13-21-9-12-27-28(15-21)38-20-37-27/h2-12,15,25-26,32H,13-14,16-20H2,1H3,(H,31,34)/t25-,26-/m0/s1
• InChIKey: YYWPLXCRMQMDEP-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-benzylpyrrolidin-3-yl]amino}methyl)benzoate
• IUPAC传统名: methyl 4-({[(3S,5S)-5-{[2-(2H-1,3-benzodioxol-5-yl)ethyl]carbamoyl}-1-benzylpyrrolidin-3-yl]amino}methyl)benzoate
• 别名: methyl 4-({[(3S,5S)-5-({[2-(1,3-benzodioxol-5-yl)ethyl]amino}carbonyl)-1-benzyl-3-pyrrolidinyl]amino}methyl)benzoate

理论计算性质

JChem

• Acid pKa: 15.139444
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.8171351
• LogD (pH = 7.4): 2.3716145
• Log P: 3.9694319
• 摩尔折射率: 144.2129 cm^3
• 极化性: 56.49885 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: 4.37
• LOG S: -4.35
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 10