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

• ChemBase编号: 833415
• 分子式: C25H35N5O3S
• 平均质量: 485.6421
• 单一同位素质量: 485.24606101
• SMILES: N1(C(=O)Cc2ccc(N3CCC(CC3)NCCSc3n(ccn3)C)cc2)[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(cc1)N1CCC(CC1)NCCSc1nccn1C
• InChI: InChI=1S/C25H35N5O3S/c1-28-16-11-27-25(28)34-17-12-26-20-9-14-29(15-10-20)21-7-5-19(6-8-21)18-23(31)30-13-3-4-22(30)24(32)33-2/h5-8,11,16,20,22,26H,3-4,9-10,12-15,17-18H2,1-2H3/t22-/m0/s1
• InChIKey: VGHZSMYQBSBNRL-QFIPXVFZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0948637
• LogD (pH = 7.4): 0.072257556
• Log P: 2.2045455
• 摩尔折射率: 136.0821 cm^3
• 极化性: 52.376034 Å^3
• 极化表面积: 79.7 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: 6
• 质子供体: 1
• Log P: 3.45
• LOG S: -6.0
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 9