methyl (2S,4R)-4-[4-(1H-pyrazol-1-yl)benzamido]-1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]pyrrolidine-2-carboxylate

• ChemBase编号: 748803
• 分子式: C27H36N4O3
• 平均质量: 464.59974
• 单一同位素质量: 464.27874103
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2ccc(n3nccc3)cc2)C1)CCC1=C(CCCC1(C)C)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1CCC1=C(C)CCCC1(C)C)NC(=O)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C27H36N4O3/c1-19-7-5-13-27(2,3)23(19)12-16-30-18-21(17-24(30)26(33)34-4)29-25(32)20-8-10-22(11-9-20)31-15-6-14-28-31/h6,8-11,14-15,21,24H,5,7,12-13,16-18H2,1-4H3,(H,29,32)/t21-,24+/m1/s1
• InChIKey: OYORTKIEGCZFJZ-QPPBQGQZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-[4-(1H-pyrazol-1-yl)benzamido]-1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-[4-(pyrazol-1-yl)benzamido]-1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-{[4-(1H-pyrazol-1-yl)benzoyl]amino}-1-[2-(2,6,6-trimethyl-1-cyclohexen-1-yl)ethyl]-L-prolinate

理论计算性质

JChem

• Acid pKa: 15.460934
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.453447
• LogD (pH = 7.4): 3.72873
• Log P: 3.841807
• 摩尔折射率: 134.1582 cm^3
• 极化性: 52.137253 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 6.06
• LOG S: -6.5
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7