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

• ChemBase编号: 536817
• 分子式: C26H34N4O3
• 平均质量: 450.57316
• 单一同位素质量: 450.26309097
• SMILES: N1(C(=O)Cc2ccc(N3CCC(CC3)NCCc3ncccc3)cc2)[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(cc1)N1CCC(CC1)NCCc1ccccn1
• InChI: InChI=1S/C26H34N4O3/c1-33-26(32)24-6-4-16-30(24)25(31)19-20-7-9-23(10-8-20)29-17-12-22(13-18-29)28-15-11-21-5-2-3-14-27-21/h2-3,5,7-10,14,22,24,28H,4,6,11-13,15-19H2,1H3/t24-/m0/s1
• InChIKey: YIHRIAVXWKOOEG-DEOSSOPVSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-{2-[4-(4-{[2-(pyridin-2-yl)ethyl]amino}piperidin-1-yl)phenyl]acetyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-{2-[4-(4-{[2-(pyridin-2-yl)ethyl]amino}piperidin-1-yl)phenyl]acetyl}pyrrolidine-2-carboxylate
• 别名: methyl 1-{[4-(4-{[2-(2-pyridinyl)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): -1.1601479
• LogD (pH = 7.4): -0.30919906
• Log P: 2.070122
• 摩尔折射率: 128.3391 cm^3
• 极化性: 49.750328 Å^3
• 极化表面积: 74.77 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: 5
• 质子供体: 1
• Log P: 3.06
• LOG S: -5.36
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 8