(2S,4R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-benzyl-4-{[(3-phenoxyphenyl)methyl]amino}pyrrolidine-2-carboxamide

• ChemBase编号: 653072
• 分子式: C34H35N3O4
• 平均质量: 549.6594
• 单一同位素质量: 549.26275662
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@H](C1)NCc1cc(Oc2ccccc2)ccc1)Cc1ccccc1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1ccccc1)NCc1cccc(c1)Oc1ccccc1)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C34H35N3O4/c38-34(35-17-16-25-14-15-32-33(19-25)40-24-39-32)31-20-28(23-37(31)22-26-8-3-1-4-9-26)36-21-27-10-7-13-30(18-27)41-29-11-5-2-6-12-29/h1-15,18-19,28,31,36H,16-17,20-24H2,(H,35,38)/t28-,31+/m1/s1
• InChIKey: DDGWCEFDJHGSIT-MVSFAKPFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-benzyl-4-{[(3-phenoxyphenyl)methyl]amino}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-benzyl-4-{[(3-phenoxyphenyl)methyl]amino}pyrrolidine-2-carboxamide
• 别名: (4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-benzyl-4-[(3-phenoxybenzyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.098356
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2802722
• LogD (pH = 7.4): 3.7848063
• Log P: 5.4662423
• 摩尔折射率: 158.4284 cm^3
• 极化性: 62.425312 Å^3
• 极化表面积: 72.06 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: 6
• 质子供体: 2
• Log P: 6.5
• LOG S: -5.26
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 11