(2S,4R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-(2-methylpropyl)-4-[(naphthalen-1-ylmethyl)amino]pyrrolidine-2-carboxamide

• ChemBase编号: 372510
• 分子式: C29H35N3O3
• 平均质量: 473.6065
• 单一同位素质量: 473.267842
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@H](C1)NCc1c2c(ccc1)cccc2)CC(C)C
• Canonical SMILES: CC(CN1C[C@@H](C[C@H]1C(=O)NCCc1ccc2c(c1)OCO2)NCc1cccc2c1cccc2)C
• InChI: InChI=1S/C29H35N3O3/c1-20(2)17-32-18-24(31-16-23-8-5-7-22-6-3-4-9-25(22)23)15-26(32)29(33)30-13-12-21-10-11-27-28(14-21)35-19-34-27/h3-11,14,20,24,26,31H,12-13,15-19H2,1-2H3,(H,30,33)/t24-,26+/m1/s1
• InChIKey: QRRZARRDFYWZCU-RSXGOPAZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-(2-methylpropyl)-4-[(naphthalen-1-ylmethyl)amino]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-(2-methylpropyl)-4-[(naphthalen-1-ylmethyl)amino]pyrrolidine-2-carboxamide
• 别名: (4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-isobutyl-4-[(1-naphthylmethyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.379208
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.81512594
• LogD (pH = 7.4): 2.3393376
• Log P: 4.4752617
• 摩尔折射率: 137.7694 cm^3
• 极化性: 55.555855 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 5.37
• LOG S: -4.28
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 8