1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one

• ChemBase编号: 389448
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: N1(C[C@H](C2CC2)[C@H](C1)N)C(=O)CCCc1c[nH]nc1
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)CCCc1cn[nH]c1
• InChI: InChI=1S/C14H22N4O/c15-13-9-18(8-12(13)11-4-5-11)14(19)3-1-2-10-6-16-17-7-10/h6-7,11-13H,1-5,8-9,15H2,(H,16,17)/t12-,13+/m1/s1
• InChIKey: ZJUSVDWTEXJIEJ-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• 别名: (3R*,4S*)-4-cyclopropyl-1-[4-(1H-pyrazol-4-yl)butanoyl]pyrrolidin-3-amine

理论计算性质

JChem

• Acid pKa: 14.318206
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.6360328
• LogD (pH = 7.4): -1.6316831
• Log P: 0.3431284
• 摩尔折射率: 74.1508 cm^3
• 极化性: 28.671865 Å^3
• 极化表面积: 75.01 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: 0.53
• LOG S: -1.57
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 5