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

• ChemBase编号: 695109
• 分子式: C24H33N5O3
• 平均质量: 439.55052
• 单一同位素质量: 439.25833994
• SMILES: N1(C(=O)Cc2ccc(N3CCC(CC3)NCCn3nccc3)cc2)[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(cc1)N1CCC(CC1)NCCn1cccn1
• InChI: InChI=1S/C24H33N5O3/c1-32-24(31)22-4-2-14-29(22)23(30)18-19-5-7-21(8-6-19)27-15-9-20(10-16-27)25-12-17-28-13-3-11-26-28/h3,5-8,11,13,20,22,25H,2,4,9-10,12,14-18H2,1H3/t22-/m0/s1
• InChIKey: OOOPJFIGDATNLR-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-{2-[4-(4-{[2-(1H-pyrazol-1-yl)ethyl]amino}piperidin-1-yl)phenyl]acetyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-{2-[4-(4-{[2-(pyrazol-1-yl)ethyl]amino}piperidin-1-yl)phenyl]acetyl}pyrrolidine-2-carboxylate
• 别名: methyl 1-{[4-(4-{[2-(1H-pyrazol-1-yl)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): -1.74412
• LogD (pH = 7.4): -0.8973568
• Log P: 1.4744177
• 摩尔折射率: 134.6986 cm^3
• 极化性: 47.46236 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.79
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 8