(2S,4R)-N-(2-methoxyethyl)-4-{[(2-methoxynaphthalen-1-yl)methyl]amino}-1-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 378672
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: N1([C@H](C(=O)NCCOC)C[C@H](C1)NCc1c2c(ccc1OC)cccc2)C(C)C
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1C(C)C)NCc1c(OC)ccc2c1cccc2
• InChI: InChI=1S/C23H33N3O3/c1-16(2)26-15-18(13-21(26)23(27)24-11-12-28-3)25-14-20-19-8-6-5-7-17(19)9-10-22(20)29-4/h5-10,16,18,21,25H,11-15H2,1-4H3,(H,24,27)/t18-,21+/m1/s1
• InChIKey: ONYILOIZWBCWAS-NQIIRXRSSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-(2-methoxyethyl)-4-{[(2-methoxynaphthalen-1-yl)methyl]amino}-1-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-isopropyl-N-(2-methoxyethyl)-4-{[(2-methoxynaphthalen-1-yl)methyl]amino}pyrrolidine-2-carboxamide
• 别名: (4R)-1-isopropyl-N-(2-methoxyethyl)-4-{[(2-methoxy-1-naphthyl)methyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.32619
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0604398
• LogD (pH = 7.4): 0.59142023
• Log P: 2.163327
• 摩尔折射率: 115.5648 cm^3
• 极化性: 46.687782 Å^3
• 极化表面积: 62.83 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: 5
• 质子供体: 2
• Log P: 3.22
• LOG S: -2.22
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 6