N-[(4-chlorophenyl)methyl]-3-[(3S,4R)-3-acetamido-4-propylpyrrolidin-1-yl]propanamide

• ChemBase编号: 575051
• 分子式: C19H28ClN3O2
• 平均质量: 365.89752
• 单一同位素质量: 365.18700483
• SMILES: N1(C[C@@H](NC(=O)C)[C@@H](C1)CCC)CCC(=O)NCc1ccc(Cl)cc1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)CCC(=O)NCc1ccc(cc1)Cl
• InChI: InChI=1S/C19H28ClN3O2/c1-3-4-16-12-23(13-18(16)22-14(2)24)10-9-19(25)21-11-15-5-7-17(20)8-6-15/h5-8,16,18H,3-4,9-13H2,1-2H3,(H,21,25)(H,22,24)/t16-,18-/m1/s1
• InChIKey: CCHGQMAMHNDGBW-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chlorophenyl)methyl]-3-[(3S,4R)-3-acetamido-4-propylpyrrolidin-1-yl]propanamide
• IUPAC传统名: N-[(4-chlorophenyl)methyl]-3-[(3S,4R)-3-acetamido-4-propylpyrrolidin-1-yl]propanamide
• 别名: 3-[(3S*,4R*)-3-(acetylamino)-4-propylpyrrolidin-1-yl]-N-(4-chlorobenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.0020075
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2228247
• LogD (pH = 7.4): 0.36022905
• Log P: 1.9889423
• 摩尔折射率: 100.487 cm^3
• 极化性: 39.34841 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.14
• LOG S: -3.69
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8