methyl (2S)-1-{2-[4-(4-{[(5-chlorothiophen-2-yl)methyl]amino}piperidin-1-yl)phenyl]acetyl}pyrrolidine-2-carboxylate

• ChemBase编号: 780880
• 分子式: C24H30ClN3O3S
• 平均质量: 476.0313
• 单一同位素质量: 475.16964052
• SMILES: N1(C(=O)Cc2ccc(N3CCC(NCc4sc(cc4)Cl)CC3)cc2)[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(cc1)N1CCC(CC1)NCc1ccc(s1)Cl
• InChI: InChI=1S/C24H30ClN3O3S/c1-31-24(30)21-3-2-12-28(21)23(29)15-17-4-6-19(7-5-17)27-13-10-18(11-14-27)26-16-20-8-9-22(25)32-20/h4-9,18,21,26H,2-3,10-16H2,1H3/t21-/m0/s1
• InChIKey: LFBVEKCAVNTXNY-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-{2-[4-(4-{[(5-chlorothiophen-2-yl)methyl]amino}piperidin-1-yl)phenyl]acetyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-{2-[4-(4-{[(5-chlorothiophen-2-yl)methyl]amino}piperidin-1-yl)phenyl]acetyl}pyrrolidine-2-carboxylate
• 别名: methyl 1-{[4-(4-{[(5-chloro-2-thienyl)methyl]amino}-1-piperidinyl)phenyl]acetyl}-L-prolinate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.588606
• LogD (pH = 7.4): 2.0477142
• Log P: 3.652232
• 摩尔折射率: 127.1734 cm^3
• 极化性: 49.48591 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 4.89
• LOG S: -6.22
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7