2-(carbamoylamino)-N-[(3R,4S)-1-[(3-chlorophenyl)methyl]-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 521603
• 分子式: C17H25ClN4O2
• 平均质量: 352.859
• 单一同位素质量: 352.16660374
• SMILES: N1(C[C@H](NC(=O)CNC(=O)N)[C@H](C1)CCC)Cc1cc(Cl)ccc1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CNC(=O)N)Cc1cccc(c1)Cl
• InChI: InChI=1S/C17H25ClN4O2/c1-2-4-13-10-22(9-12-5-3-6-14(18)7-12)11-15(13)21-16(23)8-20-17(19)24/h3,5-7,13,15H,2,4,8-11H2,1H3,(H,21,23)(H3,19,20,24)/t13-,15-/m0/s1
• InChIKey: BSPCKKLXRANUCN-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: 2-(carbamoylamino)-N-[(3R,4S)-1-[(3-chlorophenyl)methyl]-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-(carbamoylamino)-N-[(3R,4S)-1-[(3-chlorophenyl)methyl]-4-propylpyrrolidin-3-yl]acetamide
• 别名: N~2~-(aminocarbonyl)-N~1~-[(3R*,4S*)-1-(3-chlorobenzyl)-4-propyl-3-pyrrolidinyl]glycinamide

理论计算性质

JChem

• Acid pKa: 14.553901
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.95004433
• LogD (pH = 7.4): 0.79964715
• Log P: 1.4183841
• 摩尔折射率: 94.4643 cm^3
• 极化性: 36.820724 Å^3
• 极化表面积: 87.46 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: 3
• 质子供体: 3
• Log P: 1.49
• LOG S: -3.04
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 7