(2S,4R)-4-(3-chlorobenzamido)-N-[3-(1H-imidazol-1-yl)propyl]pyrrolidine-2-carboxamide

• ChemBase编号: 546285
• 分子式: C18H22ClN5O2
• 平均质量: 375.85258
• 单一同位素质量: 375.14620265
• SMILES: C(=O)(N[C@@H]1C[C@H](NC1)C(=O)NCCCn1cncc1)c1cc(Cl)ccc1
• Canonical SMILES: O=C([C@H]1NC[C@@H](C1)NC(=O)c1cccc(c1)Cl)NCCCn1cncc1
• InChI: InChI=1S/C18H22ClN5O2/c19-14-4-1-3-13(9-14)17(25)23-15-10-16(22-11-15)18(26)21-5-2-7-24-8-6-20-12-24/h1,3-4,6,8-9,12,15-16,22H,2,5,7,10-11H2,(H,21,26)(H,23,25)/t15-,16+/m1/s1
• InChIKey: WPMGOBRBABVIIF-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(3-chlorobenzamido)-N-[3-(1H-imidazol-1-yl)propyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(3-chlorobenzamido)-N-[3-(imidazol-1-yl)propyl]pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-[(3-chlorobenzoyl)amino]-N-[3-(1H-imidazol-1-yl)propyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.24347
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.2530518
• LogD (pH = 7.4): -1.3040679
• Log P: 0.308965
• 摩尔折射率: 99.4836 cm^3
• 极化性: 38.216328 Å^3
• 极化表面积: 88.05 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: 3
• Log P: 1.08
• LOG S: -2.86
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 7