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

• ChemBase编号: 523111
• 分子式: C13H19ClN4O
• 平均质量: 282.76916
• 单一同位素质量: 282.12473893
• SMILES: N1(C[C@H](C2CC2)[C@H](C1)N)C(=O)CCn1ncc(c1)Cl
• Canonical SMILES: Clc1cnn(c1)CCC(=O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C13H19ClN4O/c14-10-5-16-18(6-10)4-3-13(19)17-7-11(9-1-2-9)12(15)8-17/h5-6,9,11-12H,1-4,7-8,15H2/t11-,12+/m1/s1
• InChIKey: VMILYJCLGHSDIH-NEPJUHHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.7200725
• LogD (pH = 7.4): -1.7158501
• Log P: 0.2589596
• 摩尔折射率: 84.446 cm^3
• 极化性: 28.7641 Å^3
• 极化表面积: 64.15 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: 1
• Log P: 1.01
• LOG S: -2.12
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 4