methyl (2S,4R)-1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-4-[2-(1H-pyrazol-1-yl)benzamido]pyrrolidine-2-carboxylate

• ChemBase编号: 761858
• 分子式: C26H32N4O3
• 平均质量: 448.55728
• 单一同位素质量: 448.2474409
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2c(n3nccc3)cccc2)C1)CC1=CC[C@@H](C(=C)C)CC1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1CC1=CC[C@H](CC1)C(=C)C)NC(=O)c1ccccc1n1cccn1
• InChI: InChI=1S/C26H32N4O3/c1-18(2)20-11-9-19(10-12-20)16-29-17-21(15-24(29)26(32)33-3)28-25(31)22-7-4-5-8-23(22)30-14-6-13-27-30/h4-9,13-14,20-21,24H,1,10-12,15-17H2,2-3H3,(H,28,31)/t20-,21-,24+/m1/s1
• InChIKey: CNSDQVNZRFUPTM-LGVFNWMJSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-4-[2-(1H-pyrazol-1-yl)benzamido]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-4-[2-(pyrazol-1-yl)benzamido]pyrrolidine-2-carboxylate
• 别名: methyl (4R)-1-{[(4S)-4-isopropenyl-1-cyclohexen-1-yl]methyl}-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): 2.5969884
• LogD (pH = 7.4): 3.3657832
• Log P: 3.3936794
• 摩尔折射率: 129.5732 cm^3
• 极化性: 50.05962 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: 5.13
• LOG S: -6.23
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7