N-[(3S,4R)-1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide

• ChemBase编号: 753185
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(n(ccn1)CC)CN1C[C@H]([C@H](NC(=O)C2CC2)C1)c1ccc(cc1)C
• Canonical SMILES: CCn1ccnc1CN1C[C@H]([C@@H](C1)c1ccc(cc1)C)NC(=O)C1CC1
• InChI: InChI=1S/C21H28N4O/c1-3-25-11-10-22-20(25)14-24-12-18(16-6-4-15(2)5-7-16)19(13-24)23-21(26)17-8-9-17/h4-7,10-11,17-19H,3,8-9,12-14H2,1-2H3,(H,23,26)/t18-,19+/m0/s1
• InChIKey: GECUSUNHDURTHO-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• IUPAC传统名: N-[(3S,4R)-1-[(1-ethylimidazol-2-yl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• 别名: N-[(3S*,4R*)-1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-(4-methylphenyl)-3-pyrrolidinyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.638559
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7672774
• LogD (pH = 7.4): 2.1317327
• Log P: 2.326233
• 摩尔折射率: 103.4398 cm^3
• 极化性: 39.953655 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.93
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6