1-amino-N-[(1-{[4-(propan-2-yl)phenyl]methyl}pyrrolidin-3-yl)methyl]cyclobutane-1-carboxamide

• ChemBase编号: 444824
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: C(=O)(C1(N)CCC1)NCC1CN(Cc2ccc(cc2)C(C)C)CC1
• Canonical SMILES: O=C(C1(N)CCC1)NCC1CCN(C1)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C20H31N3O/c1-15(2)18-6-4-16(5-7-18)13-23-11-8-17(14-23)12-22-19(24)20(21)9-3-10-20/h4-7,15,17H,3,8-14,21H2,1-2H3,(H,22,24)
• InChIKey: OFDJCNWRRTWMOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-amino-N-[(1-{[4-(propan-2-yl)phenyl]methyl}pyrrolidin-3-yl)methyl]cyclobutane-1-carboxamide
• IUPAC传统名: 1-amino-N-({1-[(4-isopropylphenyl)methyl]pyrrolidin-3-yl}methyl)cyclobutane-1-carboxamide
• 别名: 1-amino-N-{[1-(4-isopropylbenzyl)pyrrolidin-3-yl]methyl}cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.626523
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.4835787
• LogD (pH = 7.4): -0.32917485
• Log P: 2.4614155
• 摩尔折射率: 98.947 cm^3
• 极化性: 38.849457 Å^3
• 极化表面积: 58.36 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: 2
• Log P: 1.82
• LOG S: -3.16
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6