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

• ChemBase编号: 777106
• 分子式: C25H33N3O4
• 平均质量: 439.54722
• 单一同位素质量: 439.24710655
• SMILES: N1(C(=O)Cc2ccc(N3CCC(CC3)NCCc3occc3)cc2)[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(cc1)N1CCC(CC1)NCCc1ccco1
• InChI: InChI=1S/C25H33N3O4/c1-31-25(30)23-5-2-14-28(23)24(29)18-19-6-8-21(9-7-19)27-15-11-20(12-16-27)26-13-10-22-4-3-17-32-22/h3-4,6-9,17,20,23,26H,2,5,10-16,18H2,1H3/t23-/m0/s1
• InChIKey: MDIWMVPLZSOJSW-QHCPKHFHSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-{2-[4-(4-{[2-(furan-2-yl)ethyl]amino}piperidin-1-yl)phenyl]acetyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-{2-[4-(4-{[2-(furan-2-yl)ethyl]amino}piperidin-1-yl)phenyl]acetyl}pyrrolidine-2-carboxylate
• 别名: methyl 1-{[4-(4-{[2-(2-furyl)ethyl]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): -1.1199118
• LogD (pH = 7.4): -0.18623398
• Log P: 2.0895164
• 摩尔折射率: 123.5751 cm^3
• 极化性: 47.520832 Å^3
• 极化表面积: 75.02 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: 3.73
• LOG S: -4.99
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 8