(3R,4S)-4-cyclopropyl-1-[3-(1H-imidazol-2-yl)benzoyl]pyrrolidin-3-amine

• ChemBase编号: 590879
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: N1(C(=O)c2cc(c3ncc[nH]3)ccc2)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1cccc(c1)c1[nH]ccn1
• InChI: InChI=1S/C17H20N4O/c18-15-10-21(9-14(15)11-4-5-11)17(22)13-3-1-2-12(8-13)16-19-6-7-20-16/h1-3,6-8,11,14-15H,4-5,9-10,18H2,(H,19,20)/t14-,15+/m1/s1
• InChIKey: ZQUKKPWWEZPLFN-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-[3-(1H-imidazol-2-yl)benzoyl]pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-[3-(1H-imidazol-2-yl)benzoyl]pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-[3-(1H-imidazol-2-yl)benzoyl]pyrrolidin-3-amine

理论计算性质

Provided by Chembridge

• Log P: 0.45
• LOG S: -1.75
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 2

JChem

• 摩尔折射率: 95.2664 cm^3
• 极化性: 33.199192 Å^3
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.624382
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.5673437
• LogD (pH = 7.4): -0.9270379
• Log P: 1.0759419