methyl (2S,4S)-1-(naphthalen-1-ylmethyl)-4-[2-(1H-pyrazol-1-yl)benzamido]pyrrolidine-2-carboxylate

• ChemBase编号: 500436
• 分子式: C27H26N4O3
• 平均质量: 454.52034
• 单一同位素质量: 454.20049071
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2c(n3nccc3)cccc2)C1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1cccc2c1cccc2)NC(=O)c1ccccc1n1cccn1
• InChI: InChI=1S/C27H26N4O3/c1-34-27(33)25-16-21(18-30(25)17-20-10-6-9-19-8-2-3-11-22(19)20)29-26(32)23-12-4-5-13-24(23)31-15-7-14-28-31/h2-15,21,25H,16-18H2,1H3,(H,29,32)/t21-,25-/m0/s1
• InChIKey: CEYXCHWFNBWPNR-OFVILXPXSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-1-(naphthalen-1-ylmethyl)-4-[2-(1H-pyrazol-1-yl)benzamido]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-1-(naphthalen-1-ylmethyl)-4-[2-(pyrazol-1-yl)benzamido]pyrrolidine-2-carboxylate
• 别名: methyl (4S)-1-(1-naphthylmethyl)-4-{[2-(1H-pyrazol-1-yl)benzoyl]amino}-L-prolinate

理论计算性质

JChem

• Acid pKa: 15.201873
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5413218
• LogD (pH = 7.4): 3.5894501
• Log P: 3.6500106
• 摩尔折射率: 130.6423 cm^3
• 极化性: 51.810658 Å^3
• 极化表面积: 76.46 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: 6
• 质子供体: 1
• Log P: 4.72
• LOG S: -5.69
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6