1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione

• ChemBase编号: 551736
• 分子式: C14H19N3O2
• 平均质量: 261.31956
• 单一同位素质量: 261.14772686
• SMILES: N1(C(=O)C(=O)c2n(ccc2)C)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)C(=O)c1cccn1C
• InChI: InChI=1S/C14H19N3O2/c1-16-6-2-3-12(16)13(18)14(19)17-7-10(9-4-5-9)11(15)8-17/h2-3,6,9-11H,4-5,7-8,15H2,1H3/t10-,11+/m1/s1
• InChIKey: MTOHJZSGNOYLGA-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
• 别名: 2-[(3R*,4S*)-3-amino-4-cyclopropylpyrrolidin-1-yl]-1-(1-methyl-1H-pyrrol-2-yl)-2-oxoethanone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6973104
• LogD (pH = 7.4): -1.5381073
• Log P: 0.25286177
• 摩尔折射率: 71.6845 cm^3
• 极化性: 27.713171 Å^3
• 极化表面积: 68.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.93
• LOG S: -1.62
• 极化表面积: 68.33 Å^2
• 可自由旋转的化学键: 3