ethyl N-[(3S,5S)-5-{[2-(3-chlorophenyl)ethyl]carbamoyl}-1-methylpyrrolidin-3-yl]carbamate

• ChemBase编号: 582367
• 分子式: C17H24ClN3O3
• 平均质量: 353.84376
• 单一同位素质量: 353.15061932
• SMILES: N1([C@H](C(=O)NCCc2cc(Cl)ccc2)C[C@@H](C1)NC(=O)OCC)C
• Canonical SMILES: CCOC(=O)N[C@@H]1CN([C@@H](C1)C(=O)NCCc1cccc(c1)Cl)C
• InChI: InChI=1S/C17H24ClN3O3/c1-3-24-17(23)20-14-10-15(21(2)11-14)16(22)19-8-7-12-5-4-6-13(18)9-12/h4-6,9,14-15H,3,7-8,10-11H2,1-2H3,(H,19,22)(H,20,23)/t14-,15-/m0/s1
• InChIKey: KLPYTSMWKQHQMQ-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: ethyl N-[(3S,5S)-5-{[2-(3-chlorophenyl)ethyl]carbamoyl}-1-methylpyrrolidin-3-yl]carbamate
• IUPAC传统名: ethyl N-[(3S,5S)-5-{[2-(3-chlorophenyl)ethyl]carbamoyl}-1-methylpyrrolidin-3-yl]carbamate
• 别名: ethyl [(3S,5S)-5-({[2-(3-chlorophenyl)ethyl]amino}carbonyl)-1-methylpyrrolidin-3-yl]carbamate

理论计算性质

JChem

• Acid pKa: 14.289818
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6905429
• LogD (pH = 7.4): 1.790438
• Log P: 1.8601853
• 摩尔折射率: 93.0417 cm^3
• 极化性: 36.391773 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 1.99
• LOG S: -3.48
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7