methyl (2S,4S)-1-(naphthalen-2-ylmethyl)-4-propanamidopyrrolidine-2-carboxylate

• ChemBase编号: 712027
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: N1([C@H](C(=O)OC)C[C@@H](C1)NC(=O)CC)Cc1cc2c(cc1)cccc2
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1ccc2c(c1)cccc2)NC(=O)CC
• InChI: InChI=1S/C20H24N2O3/c1-3-19(23)21-17-11-18(20(24)25-2)22(13-17)12-14-8-9-15-6-4-5-7-16(15)10-14/h4-10,17-18H,3,11-13H2,1-2H3,(H,21,23)/t17-,18-/m0/s1
• InChIKey: SMWVVRQYJRYNJT-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-1-(naphthalen-2-ylmethyl)-4-propanamidopyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-1-(naphthalen-2-ylmethyl)-4-propanamidopyrrolidine-2-carboxylate
• 别名: methyl (4S)-1-(2-naphthylmethyl)-4-(propionylamino)-L-prolinate

理论计算性质

JChem

• Acid pKa: 15.71932
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6294374
• LogD (pH = 7.4): 2.38379
• Log P: 2.4105535
• 摩尔折射率: 96.237 cm^3
• 极化性: 39.022312 Å^3
• 极化表面积: 58.64 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: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -3.35
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4