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

• ChemBase编号: 742434
• 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)CCc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CCC(=O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C14H22N4O/c1-17-7-10(6-16-17)2-5-14(19)18-8-12(11-3-4-11)13(15)9-18/h6-7,11-13H,2-5,8-9,15H2,1H3/t12-,13+/m1/s1
• InChIKey: JUIIMLZQLAZPDH-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: -0.02
• LOG S: -2.41

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.9568849
• LogD (pH = 7.4): -1.9525752
• Log P: 0.02223582
• 摩尔折射率: 84.7658 cm^3
• 极化性: 28.591934 Å^3
• 极化表面积: 64.15 Å^2