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

• ChemBase编号: 681845
• 分子式: C30H35N3O4
• 平均质量: 501.6166
• 单一同位素质量: 501.26275662
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@H](C1)NCc1cc(Oc2ccccc2)ccc1)C(C)C
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1C(C)C)NCc1cccc(c1)Oc1ccccc1)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H35N3O4/c1-21(2)33-19-24(32-18-23-7-6-10-26(15-23)37-25-8-4-3-5-9-25)17-27(33)30(34)31-14-13-22-11-12-28-29(16-22)36-20-35-28/h3-12,15-16,21,24,27,32H,13-14,17-20H2,1-2H3,(H,31,34)/t24-,27+/m1/s1
• InChIKey: BOLNXVKNAMCOIZ-SQHAQQRYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.095273
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2059196
• LogD (pH = 7.4): 2.8235276
• Log P: 4.515152
• 摩尔折射率: 142.9832 cm^3
• 极化性: 56.504047 Å^3
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 5.68
• LOG S: -4.21
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 9