methyl (2S)-1-(2-{4-[4-({2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}amino)piperidin-1-yl]phenyl}acetyl)pyrrolidine-2-carboxylate

• ChemBase编号: 610112
• 分子式: C24H34N6O3S
• 平均质量: 486.63016
• 单一同位素质量: 486.24130998
• SMILES: N1(C(=O)Cc2ccc(N3CCC(CC3)NCCSc3n(cnn3)C)cc2)[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(cc1)N1CCC(CC1)NCCSc1nncn1C
• InChI: InChI=1S/C24H34N6O3S/c1-28-17-26-27-24(28)34-15-11-25-19-9-13-29(14-10-19)20-7-5-18(6-8-20)16-22(31)30-12-3-4-21(30)23(32)33-2/h5-8,17,19,21,25H,3-4,9-16H2,1-2H3/t21-/m0/s1
• InChIKey: GKCXEMNFSXAWJY-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-(2-{4-[4-({2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}amino)piperidin-1-yl]phenyl}acetyl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-(2-{4-[4-({2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}amino)piperidin-1-yl]phenyl}acetyl)pyrrolidine-2-carboxylate
• 别名: methyl 1-({4-[4-({2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}amino)-1-piperidinyl]phenyl}acetyl)-L-prolinate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9367745
• LogD (pH = 7.4): -0.8163721
• Log P: 1.2440938
• 摩尔折射率: 136.2983 cm^3
• 极化性: 51.51732 Å^3
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.91
• LOG S: -5.65
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 9