(2S,4S)-1-(2,2-diphenylethyl)-N-methyl-4-{[(2,3,4-trimethoxyphenyl)methyl]amino}pyrrolidine-2-carboxamide

• ChemBase编号: 596040
• 分子式: C30H37N3O4
• 平均质量: 503.63248
• 单一同位素质量: 503.27840668
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)NCc1c(c(c(cc1)OC)OC)OC)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1CC(c1ccccc1)c1ccccc1)NCc1ccc(c(c1OC)OC)OC
• InChI: InChI=1S/C30H37N3O4/c1-31-30(34)26-17-24(32-18-23-15-16-27(35-2)29(37-4)28(23)36-3)19-33(26)20-25(21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-16,24-26,32H,17-20H2,1-4H3,(H,31,34)/t24-,26-/m0/s1
• InChIKey: OVGJWAJBLHQZRP-AHWVRZQESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-(2,2-diphenylethyl)-N-methyl-4-{[(2,3,4-trimethoxyphenyl)methyl]amino}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-(2,2-diphenylethyl)-N-methyl-4-{[(2,3,4-trimethoxyphenyl)methyl]amino}pyrrolidine-2-carboxamide
• 别名: (4S)-1-(2,2-diphenylethyl)-N-methyl-4-[(2,3,4-trimethoxybenzyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.327795
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.35129064
• LogD (pH = 7.4): 2.3980618
• Log P: 3.6440115
• 摩尔折射率: 145.7643 cm^3
• 极化性: 57.10422 Å^3
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.82
• LOG S: -3.94
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 8