methyl 2-[3-oxo-1-(3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}propanoyl)piperazin-2-yl]acetate

• ChemBase编号: 545381
• 分子式: C27H31N3O5
• 平均质量: 477.55214
• 单一同位素质量: 477.22637111
• SMILES: N1(C(C(=O)NCC1)CC(=O)OC)C(=O)CCC1(NC(=O)CC1)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: COC(=O)CC1C(=O)NCCN1C(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C27H31N3O5/c1-35-25(33)17-22-26(34)28-15-16-30(22)24(32)12-14-27(13-11-23(31)29-27)18-19-7-9-21(10-8-19)20-5-3-2-4-6-20/h2-10,22H,11-18H2,1H3,(H,28,34)(H,29,31)
• InChIKey: XHRXUBJHFKMXTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[3-oxo-1-(3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}propanoyl)piperazin-2-yl]acetate
• IUPAC传统名: methyl 2-[3-oxo-1-(3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}propanoyl)piperazin-2-yl]acetate
• 别名: methyl (1-{3-[2-(4-biphenylylmethyl)-5-oxo-2-pyrrolidinyl]propanoyl}-3-oxo-2-piperazinyl)acetate

理论计算性质

JChem

• Acid pKa: 13.691785
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.504391
• LogD (pH = 7.4): 1.504391
• Log P: 1.5043912
• 摩尔折射率: 129.609 cm^3
• 极化性: 51.82587 Å^3
• 极化表面积: 104.81 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: 2
• Log P: 3.38
• LOG S: -2.11
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 8