4-{[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]methyl}-1-methyl-1H-pyrrole-2-carbonitrile

• ChemBase编号: 486621
• 分子式: C14H20N4
• 平均质量: 244.3354
• 单一同位素质量: 244.16879666
• SMILES: c1(cn(c(c1)C#N)C)CN1C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N#Cc1cc(cn1C)CN1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C14H20N4/c1-17-6-10(4-12(17)5-15)7-18-8-13(11-2-3-11)14(16)9-18/h4,6,11,13-14H,2-3,7-9,16H2,1H3/t13-,14+/m1/s1
• InChIKey: IQRHHSLGDMQXDP-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]methyl}-1-methyl-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-{[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]methyl}-1-methylpyrrole-2-carbonitrile
• 别名: 4-{[(3R*,4S*)-3-amino-4-cyclopropyl-1-pyrrolidinyl]methyl}-1-methyl-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.2864535
• LogD (pH = 7.4): -1.3990011
• Log P: 0.89270353
• 摩尔折射率: 72.1355 cm^3
• 极化性: 27.958075 Å^3
• 极化表面积: 57.98 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: 0.43
• LOG S: -0.61
• 极化表面积: 57.98 Å^2
• 可自由旋转的化学键: 3