N-({6-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]pyridin-3-yl}methyl)acetamide

• ChemBase编号: 352589
• 分子式: C15H22N4O
• 平均质量: 274.36138
• 单一同位素质量: 274.17936134
• SMILES: N1(C[C@H](C2CC2)[C@H](C1)N)c1ncc(CNC(=O)C)cc1
• Canonical SMILES: CC(=O)NCc1ccc(nc1)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C15H22N4O/c1-10(20)17-6-11-2-5-15(18-7-11)19-8-13(12-3-4-12)14(16)9-19/h2,5,7,12-14H,3-4,6,8-9,16H2,1H3,(H,17,20)/t13-,14+/m1/s1
• InChIKey: YUHQKIOHJAOOLV-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-({6-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]pyridin-3-yl}methyl)acetamide
• IUPAC传统名: N-({6-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]pyridin-3-yl}methyl)acetamide
• 别名: N-({6-[(3R*,4S*)-3-amino-4-cyclopropylpyrrolidin-1-yl]pyridin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.359811
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7557826
• LogD (pH = 7.4): -2.0591853
• Log P: 0.30109328
• 摩尔折射率: 78.8406 cm^3
• 极化性: 30.25743 Å^3
• 极化表面积: 71.25 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: -0.62
• LOG S: -1.98
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4