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

• ChemBase编号: 360845
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: N1([C@H](C(=O)OC)C[C@@H](C1)NC(=O)C)Cc1c2c(ccc1)cccc2
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1cccc2c1cccc2)NC(=O)C
• InChI: InChI=1S/C19H22N2O3/c1-13(22)20-16-10-18(19(23)24-2)21(12-16)11-15-8-5-7-14-6-3-4-9-17(14)15/h3-9,16,18H,10-12H2,1-2H3,(H,20,22)/t16-,18-/m0/s1
• InChIKey: PJUHDHUKNLZEQR-WMZOPIPTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.784886
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.53007954
• LogD (pH = 7.4): 1.6386083
• Log P: 1.7100177
• 摩尔折射率: 91.6101 cm^3
• 极化性: 37.178577 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -2.38
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4