(2S,4R)-1-(naphthalen-1-ylmethyl)-N-(propan-2-yl)-4-[(propan-2-yl)amino]pyrrolidine-2-carboxamide

• ChemBase编号: 771158
• 分子式: C22H31N3O
• 平均质量: 353.50104
• 单一同位素质量: 353.24671263
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NC(C)C)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CC(N[C@H]1CN([C@@H](C1)C(=O)NC(C)C)Cc1cccc2c1cccc2)C
• InChI: InChI=1S/C22H31N3O/c1-15(2)23-19-12-21(22(26)24-16(3)4)25(14-19)13-18-10-7-9-17-8-5-6-11-20(17)18/h5-11,15-16,19,21,23H,12-14H2,1-4H3,(H,24,26)/t19-,21+/m1/s1
• InChIKey: OXUKVTZVTDVAFL-CTNGQTDRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-(naphthalen-1-ylmethyl)-N-(propan-2-yl)-4-[(propan-2-yl)amino]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-isopropyl-4-(isopropylamino)-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4R)-N-isopropyl-4-(isopropylamino)-1-(1-naphthylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.892485
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.47394118
• LogD (pH = 7.4): 0.6182174
• Log P: 3.1413567
• 摩尔折射率: 107.2255 cm^3
• 极化性: 43.54501 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.66
• LOG S: -2.65
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4