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

• ChemBase编号: 351660
• 分子式: C28H31N3O2
• 平均质量: 441.56464
• 单一同位素质量: 441.24162725
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NCc1cc(Oc2ccccc2)ccc1)C1Cc2c(C1)cccc2
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C1Cc2c(C1)cccc2)NCc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C28H31N3O2/c1-29-28(32)27-17-23(19-31(27)24-15-21-9-5-6-10-22(21)16-24)30-18-20-8-7-13-26(14-20)33-25-11-3-2-4-12-25/h2-14,23-24,27,30H,15-19H2,1H3,(H,29,32)/t23-,27+/m1/s1
• InChIKey: XLOPMWOJVRAOFI-KCWPFWIISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.555694
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8228881
• LogD (pH = 7.4): 2.5176933
• Log P: 4.218191
• 摩尔折射率: 131.0287 cm^3
• 极化性: 51.34252 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: 4.98
• LOG S: -4.37
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7