(2S,4S)-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 479163
• 分子式: C24H36N4OS
• 平均质量: 428.63384
• 单一同位素质量: 428.26098279
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](Sc2nc(cc(n2)C)C)C1)CC1=CC[C@@H](C(=C)C)CC1
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@@H](CN1CC1=CC[C@H](CC1)C(=C)C)Sc1nc(C)cc(n1)C)C
• InChI: InChI=1S/C24H36N4OS/c1-15(2)20-9-7-19(8-10-20)13-28-14-21(12-22(28)23(29)25-16(3)4)30-24-26-17(5)11-18(6)27-24/h7,11,16,20-22H,1,8-10,12-14H2,2-6H3,(H,25,29)/t20-,21+,22+/m1/s1
• InChIKey: PYYDKWFODUNRMW-FSSWDIPSSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-isopropyl-1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}pyrrolidine-2-carboxamide
• 别名: (4S)-4-[(4,6-dimethyl-2-pyrimidinyl)thio]-1-{[(4S)-4-isopropenyl-1-cyclohexen-1-yl]methyl}-N-isopropyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.140273
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8421731
• LogD (pH = 7.4): 3.38572
• Log P: 3.6384902
• 摩尔折射率: 127.0812 cm^3
• 极化性: 49.09358 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 4.9
• LOG S: -5.4
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6