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

• ChemBase编号: 552083
• 分子式: C28H32N4O2
• 平均质量: 456.57928
• 单一同位素质量: 456.25252628
• SMILES: N1([C@H](C(=O)NCc2cnccc2)C[C@@H](C1)NCc1ccc(cc1)OC)C1Cc2c(C1)cccc2
• Canonical SMILES: COc1ccc(cc1)CN[C@@H]1CN([C@@H](C1)C(=O)NCc1cccnc1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C28H32N4O2/c1-34-26-10-8-20(9-11-26)17-30-24-15-27(28(33)31-18-21-5-4-12-29-16-21)32(19-24)25-13-22-6-2-3-7-23(22)14-25/h2-12,16,24-25,27,30H,13-15,17-19H2,1H3,(H,31,33)/t24-,27-/m0/s1
• InChIKey: YRVXTUIZJXURAX-IGKIAQTJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.184543
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.34565076
• LogD (pH = 7.4): 1.2802869
• Log P: 3.0670333
• 摩尔折射率: 133.7068 cm^3
• 极化性: 52.208225 Å^3
• 极化表面积: 66.49 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2
• Log P: 3.19
• LOG S: -3.93
• 极化表面积: 66.49 Å^2