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

• ChemBase编号: 542894
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NCc1cc(Oc2ccccc2)ccc1)C(C)C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(C)C)NCc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C22H29N3O2/c1-16(2)25-15-18(13-21(25)22(26)23-3)24-14-17-8-7-11-20(12-17)27-19-9-5-4-6-10-19/h4-12,16,18,21,24H,13-15H2,1-3H3,(H,23,26)/t18-,21+/m1/s1
• InChIKey: AXPNAWLOAHIYAN-NQIIRXRSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.562199
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.46747574
• LogD (pH = 7.4): 1.1835359
• Log P: 2.8787842
• 摩尔折射率: 107.8487 cm^3
• 极化性: 42.616817 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.93
• LOG S: -2.31
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6