1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 346391
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: N1(C[C@H](C2CC2)[C@H](C1)N)C(=O)CCc1c([nH]nc1C)C
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C15H24N4O/c1-9-12(10(2)18-17-9)5-6-15(20)19-7-13(11-3-4-11)14(16)8-19/h11,13-14H,3-8,16H2,1-2H3,(H,17,18)/t13-,14+/m1/s1
• InChIKey: VFDCQWRWAUHACB-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
• 别名: (3R*,4S*)-4-cyclopropyl-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]pyrrolidin-3-amine

理论计算性质

JChem

• Acid pKa: 15.194396
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.7529528
• LogD (pH = 7.4): -1.7453618
• Log P: 0.22949125
• 摩尔折射率: 79.291 cm^3
• 极化性: 30.353643 Å^3
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.05
• LOG S: -2.11
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 4