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

• ChemBase编号: 592320
• 分子式: C16H22ClN3O3
• 平均质量: 339.81718
• 单一同位素质量: 339.13496926
• SMILES: N1([C@H](C(=O)NCc2cc(Cl)ccc2)C[C@@H](C1)NC(=O)OCC)C
• Canonical SMILES: CCOC(=O)N[C@@H]1CN([C@@H](C1)C(=O)NCc1cccc(c1)Cl)C
• InChI: InChI=1S/C16H22ClN3O3/c1-3-23-16(22)19-13-8-14(20(2)10-13)15(21)18-9-11-5-4-6-12(17)7-11/h4-7,13-14H,3,8-10H2,1-2H3,(H,18,21)(H,19,22)/t13-,14-/m0/s1
• InChIKey: HPRPVIKWUABHKG-KBPBESRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.926752
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.47538617
• LogD (pH = 7.4): 1.5127119
• Log P: 1.571524
• 摩尔折射率: 88.2867 cm^3
• 极化性: 34.556725 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.67
• LOG S: -3.1
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6