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

• ChemBase编号: 830003
• 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)Cc1cc2c(cc1)cccc2
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccc2c(c1)cccc2)NC(=O)C
• InChI: InChI=1S/C19H22N2O3/c1-13(22)20-17-10-18(19(23)24-2)21(12-17)11-14-7-8-15-5-3-4-6-16(15)9-14/h3-9,17-18H,10-12H2,1-2H3,(H,20,22)/t17-,18+/m1/s1
• InChIKey: ARVTTXYXTMOHSH-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.730115
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8730983
• LogD (pH = 7.4): 1.6790025
• Log P: 1.7100177
• 摩尔折射率: 91.6101 cm^3
• 极化性: 37.177822 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: -2.74
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4