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

• ChemBase编号: 504073
• 分子式: C23H23N3O3
• 平均质量: 389.44702
• 单一同位素质量: 389.17394161
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2ncccc2)C1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1ccc2c(c1)cccc2)NC(=O)c1ccccn1
• InChI: InChI=1S/C23H23N3O3/c1-29-23(28)21-13-19(25-22(27)20-8-4-5-11-24-20)15-26(21)14-16-9-10-17-6-2-3-7-18(17)12-16/h2-12,19,21H,13-15H2,1H3,(H,25,27)/t19-,21-/m0/s1
• InChIKey: ONKQNSZWMGXGHA-FPOVZHCZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-1-(naphthalen-2-ylmethyl)-4-(pyridine-2-amido)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-1-(naphthalen-2-ylmethyl)-4-(pyridine-2-amido)pyrrolidine-2-carboxylate
• 别名: methyl (4S)-1-(2-naphthylmethyl)-4-[(2-pyridinylcarbonyl)amino]-L-prolinate

理论计算性质

JChem

• Acid pKa: 14.667265
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1593335
• LogD (pH = 7.4): 2.7176223
• Log P: 2.73237
• 摩尔折射率: 109.7517 cm^3
• 极化性: 43.820293 Å^3
• 极化表面积: 71.53 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: 5
• 质子供体: 1
• Log P: 3.74
• LOG S: -4.61
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5