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

• ChemBase编号: 493605
• 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)c2ccc(n3nccc3)cc2)C1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1ccc2c(c1)cccc2)NC(=O)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C27H26N4O3/c1-34-27(33)25-16-23(18-30(25)17-19-7-8-20-5-2-3-6-22(20)15-19)29-26(32)21-9-11-24(12-10-21)31-14-4-13-28-31/h2-15,23,25H,16-18H2,1H3,(H,29,32)/t23-,25-/m0/s1
• InChIKey: MKVFWUWWQMOPDH-ZCYQVOJMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.460931
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9523463
• LogD (pH = 7.4): 3.6287286
• Log P: 3.6500106
• 摩尔折射率: 130.6423 cm^3
• 极化性: 51.80443 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: -6.21
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6