methyl (2S,4R)-4-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamido}-1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}pyrrolidine-2-carboxylate

• ChemBase编号: 663350
• 分子式: C29H38N4O3
• 平均质量: 490.63702
• 单一同位素质量: 490.2943911
• SMILES: n1(nc(cc1C)C)Cc1cc(C(=O)N[C@@H]2C[C@H](N(CC3=CC[C@@H](C(=C)C)CC3)C2)C(=O)OC)ccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1CC1=CC[C@H](CC1)C(=C)C)NC(=O)c1cccc(c1)Cn1nc(cc1C)C
• InChI: InChI=1S/C29H38N4O3/c1-19(2)24-11-9-22(10-12-24)16-32-18-26(15-27(32)29(35)36-5)30-28(34)25-8-6-7-23(14-25)17-33-21(4)13-20(3)31-33/h6-9,13-14,24,26-27H,1,10-12,15-18H2,2-5H3,(H,30,34)/t24-,26-,27+/m1/s1
• InChIKey: RHGMVEICINTMHU-IEUSDUHPSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamido}-1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-{3-[(3,5-dimethylpyrazol-1-yl)methyl]benzamido}-1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-({3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}amino)-1-{[(4S)-4-isopropenyl-1-cyclohexen-1-yl]methyl}-L-prolinate

理论计算性质

JChem

• Log P: 3.7911255
• 摩尔折射率: 154.4687 cm^3
• 极化性: 54.661095 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 14.997343
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0854137
• LogD (pH = 7.4): 3.7694857

Provided by Chembridge

• Log P: 4.73
• LOG S: -7.32
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 1