methyl({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl){[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}amine

• ChemBase编号: 424416
• 分子式: C25H38N4O
• 平均质量: 410.59542
• 单一同位素质量: 410.30456186
• SMILES: c1(nc(on1)CN(CC1CN(CC(C)C)CC1)C)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: CN(Cc1onc(n1)C1(CCCC1)c1ccc(cc1)C)CC1CCN(C1)CC(C)C
• InChI: InChI=1S/C25H38N4O/c1-19(2)15-29-14-11-21(17-29)16-28(4)18-23-26-24(27-30-23)25(12-5-6-13-25)22-9-7-20(3)8-10-22/h7-10,19,21H,5-6,11-18H2,1-4H3
• InChIKey: PRNYPEJOHQOALO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl){[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}amine
• IUPAC传统名: methyl({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl){[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}amine
• 别名: 1-(1-isobutyl-3-pyrrolidinyl)-N-methyl-N-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4420924
• LogD (pH = 7.4): 2.6382494
• Log P: 5.5179667
• 摩尔折射率: 135.2145 cm^3
• 极化性: 47.77943 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.79
• LOG S: -4.14
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 7