(2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-({[4-(diethylamino)phenyl]methyl}amino)-1-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 369825
• 分子式: C28H40N4O3
• 平均质量: 480.6422
• 单一同位素质量: 480.31004116
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@@H](C1)NCc1ccc(N(CC)CC)cc1)C(C)C
• Canonical SMILES: CCN(c1ccc(cc1)CN[C@@H]1CN([C@@H](C1)C(=O)NCCc1ccc2c(c1)OCO2)C(C)C)CC
• InChI: InChI=1S/C28H40N4O3/c1-5-31(6-2)24-10-7-22(8-11-24)17-30-23-16-25(32(18-23)20(3)4)28(33)29-14-13-21-9-12-26-27(15-21)35-19-34-26/h7-12,15,20,23,25,30H,5-6,13-14,16-19H2,1-4H3,(H,29,33)/t23-,25-/m0/s1
• InChIKey: LGHZFMHFTHKQPF-ZCYQVOJMSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-({[4-(diethylamino)phenyl]methyl}amino)-1-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-({[4-(diethylamino)phenyl]methyl}amino)-1-isopropylpyrrolidine-2-carboxamide
• 别名: (4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-{[4-(diethylamino)benzyl]amino}-1-isopropyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.347144
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.21042074
• LogD (pH = 7.4): 1.8691717
• Log P: 3.8365247
• 摩尔折射率: 140.6682 cm^3
• 极化性: 54.681137 Å^3
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.72
• LOG S: -3.95
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 7