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

• ChemBase编号: 436019
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: N1([C@H]([C@@H](C(=O)N2CCN(CC2)CC)C[C@]1(C(=O)OC)C)c1c(C)cccc1)C
• Canonical SMILES: CCN1CCN(CC1)C(=O)[C@H]1C[C@@](N([C@H]1c1ccccc1C)C)(C)C(=O)OC
• InChI: InChI=1S/C22H33N3O3/c1-6-24-11-13-25(14-12-24)20(26)18-15-22(3,21(27)28-5)23(4)19(18)17-10-8-7-9-16(17)2/h7-10,18-19H,6,11-15H2,1-5H3/t18-,19-,22-/m0/s1
• InChIKey: STVAFTDJEDCRJY-IPJJNNNSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4194824
• LogD (pH = 7.4): 1.7498499
• Log P: 2.3852172
• 摩尔折射率: 110.6656 cm^3
• 极化性: 43.28171 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.76
• LOG S: -1.17
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3