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

• ChemBase编号: 596661
• 分子式: C25H34N4O3S
• 平均质量: 470.62746
• 单一同位素质量: 470.23516197
• SMILES: N1(C(=O)Cc2ccc(N3CCC(N(Cc4nc(sc4)C)C)CC3)cc2)[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(cc1)N1CCC(CC1)N(Cc1csc(n1)C)C
• InChI: InChI=1S/C25H34N4O3S/c1-18-26-20(17-33-18)16-27(2)21-10-13-28(14-11-21)22-8-6-19(7-9-22)15-24(30)29-12-4-5-23(29)25(31)32-3/h6-9,17,21,23H,4-5,10-16H2,1-3H3/t23-/m0/s1
• InChIKey: DAVXOYZQAZIZIG-QHCPKHFHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.055845752
• LogD (pH = 7.4): 1.7595291
• Log P: 2.2156873
• 摩尔折射率: 130.7404 cm^3
• 极化性: 50.27194 Å^3
• 极化表面积: 65.98 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: 5
• 质子供体: 0
• Log P: 3.79
• LOG S: -4.46
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7