methyl (2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-(4-methylpiperazine-1-carbonyl)pyrrolidine-2-carboxylate

• ChemBase编号: 538002
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1([C@H]([C@@H](C(=O)N2CCN(CC2)C)C[C@]1(C(=O)OC)C)c1c(C)cccc1)C
• Canonical SMILES: COC(=O)[C@]1(C)C[C@@H]([C@@H](N1C)c1ccccc1C)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C21H31N3O3/c1-15-8-6-7-9-16(15)18-17(14-21(2,23(18)4)20(26)27-5)19(25)24-12-10-22(3)11-13-24/h6-9,17-18H,10-14H2,1-5H3/t17-,18-,21-/m0/s1
• InChIKey: TUZBNXMDNFIOOF-WFXMLNOXSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-(4-methylpiperazine-1-carbonyl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-(4-methylpiperazine-1-carbonyl)pyrrolidine-2-carboxylate
• 别名: methyl (2S*,4S*,5R*)-1,2-dimethyl-5-(2-methylphenyl)-4-[(4-methyl-1-piperazinyl)carbonyl]-2-pyrrolidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5204753
• LogD (pH = 7.4): 1.4776189
• Log P: 2.028409
• 摩尔折射率: 105.917 cm^3
• 极化性: 41.440514 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.11
• LOG S: -0.8
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3