(3R,4S)-1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-cyclopropylpyrrolidin-3-amine

• ChemBase编号: 457228
• 分子式: C15H26N4
• 平均质量: 262.39374
• 单一同位素质量: 262.21574685
• SMILES: n1c(c[nH]c1CCCC)CN1C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C15H26N4/c1-2-3-4-15-17-7-12(18-15)8-19-9-13(11-5-6-11)14(16)10-19/h7,11,13-14H,2-6,8-10,16H2,1H3,(H,17,18)/t13-,14+/m1/s1
• InChIKey: KBKSMBYDUOLUPP-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.28673
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.6292048
• LogD (pH = 7.4): -0.77100056
• Log P: 1.4887859
• 摩尔折射率: 77.5831 cm^3
• 极化性: 30.76298 Å^3
• 极化表面积: 57.94 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: 0.89
• LOG S: -0.87
• 极化表面积: 57.94 Å^2
• 可自由旋转的化学键: 6