N-[(3R,4S)-4-cyclopropyl-1-(piperidine-1-carbonyl)pyrrolidin-3-yl]-2-(pyridin-2-yl)acetamide

• ChemBase编号: 715605
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1(C(=O)N2CCCCC2)C[C@@H]([C@H](C1)NC(=O)Cc1ncccc1)C1CC1
• Canonical SMILES: O=C(Cc1ccccn1)N[C@H]1CN(C[C@@H]1C1CC1)C(=O)N1CCCCC1
• InChI: InChI=1S/C20H28N4O2/c25-19(12-16-6-2-3-9-21-16)22-18-14-24(13-17(18)15-7-8-15)20(26)23-10-4-1-5-11-23/h2-3,6,9,15,17-18H,1,4-5,7-8,10-14H2,(H,22,25)/t17-,18+/m1/s1
• InChIKey: ILOUGAUJPINBEW-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(piperidine-1-carbonyl)pyrrolidin-3-yl]-2-(pyridin-2-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(piperidine-1-carbonyl)pyrrolidin-3-yl]-2-(pyridin-2-yl)acetamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(piperidin-1-ylcarbonyl)pyrrolidin-3-yl]-2-pyridin-2-ylacetamide

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.0737548
• LogD (pH = 7.4): 1.1006496
• Log P: 1.1010044
• 摩尔折射率: 98.7884 cm^3
• 极化性: 38.4268 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.37299
• 质子受体: 3

Provided by Chembridge

• 质子供体: 1
• Log P: 0.98
• LOG S: -1.34
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3