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

• ChemBase编号: 549997
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: N1(C[C@H]([C@H](NC(=O)C2CC2)C1)c1ccc(cc1)C)Cc1nc[nH]c1
• Canonical SMILES: O=C(C1CC1)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)Cc1c[nH]cn1
• InChI: InChI=1S/C19H24N4O/c1-13-2-4-14(5-3-13)17-10-23(9-16-8-20-12-21-16)11-18(17)22-19(24)15-6-7-15/h2-5,8,12,15,17-18H,6-7,9-11H2,1H3,(H,20,21)(H,22,24)/t17-,18+/m0/s1
• InChIKey: ZTYFXHOECVZFJQ-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.907667
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.01341646
• LogD (pH = 7.4): 1.4543835
• Log P: 1.7540543
• 摩尔折射率: 93.9453 cm^3
• 极化性: 36.34893 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.1
• LOG S: -2.5
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5