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

• ChemBase编号: 603478
• 分子式: C25H36N4O4
• 平均质量: 456.57774
• 单一同位素质量: 456.27365565
• SMILES: N1(C(=O)Cc2ccc(N3CCC(N[C@@H]4C(=O)NCCCC4)CC3)cc2)[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(cc1)N1CCC(CC1)N[C@H]1CCCCNC1=O
• InChI: InChI=1S/C25H36N4O4/c1-33-25(32)22-6-4-14-29(22)23(30)17-18-7-9-20(10-8-18)28-15-11-19(12-16-28)27-21-5-2-3-13-26-24(21)31/h7-10,19,21-22,27H,2-6,11-17H2,1H3,(H,26,31)/t21-,22-/m0/s1
• InChIKey: AGRJORHZVDIQNG-VXKWHMMOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.485541
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.911085
• LogD (pH = 7.4): -0.55467296
• Log P: 1.2018759
• 摩尔折射率: 126.397 cm^3
• 极化性: 48.994408 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.79
• LOG S: -2.92
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6