methyl (2S,4S)-1-{[4-(propan-2-yl)phenyl]methyl}-4-(pyridine-2-amido)pyrrolidine-2-carboxylate

• ChemBase编号: 542895
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2ncccc2)C1)Cc1ccc(cc1)C(C)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1)C(C)C)NC(=O)c1ccccn1
• InChI: InChI=1S/C22H27N3O3/c1-15(2)17-9-7-16(8-10-17)13-25-14-18(12-20(25)22(27)28-3)24-21(26)19-6-4-5-11-23-19/h4-11,15,18,20H,12-14H2,1-3H3,(H,24,26)/t18-,20-/m0/s1
• InChIKey: XYCOTFSDELQNTB-ICSRJNTNSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-1-{[4-(propan-2-yl)phenyl]methyl}-4-(pyridine-2-amido)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-1-[(4-isopropylphenyl)methyl]-4-(pyridine-2-amido)pyrrolidine-2-carboxylate
• 别名: methyl (4S)-1-(4-isopropylbenzyl)-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): 2.5461848
• LogD (pH = 7.4): 2.9783523
• Log P: 2.9879024
• 摩尔折射率: 107.4923 cm^3
• 极化性: 41.759655 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.0
• LOG S: -4.73
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5