N-[(3R,5S)-5-(methylcarbamoyl)-1-[2-(pyridin-2-yl)acetyl]pyrrolidin-3-yl]pyridine-4-carboxamide

• ChemBase编号: 496011
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: N1(C(=O)Cc2ncccc2)[C@H](C(=O)NC)C[C@@H](NC(=O)c2ccncc2)C1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)Cc1ccccn1)NC(=O)c1ccncc1
• InChI: InChI=1S/C19H21N5O3/c1-20-19(27)16-10-15(23-18(26)13-5-8-21-9-6-13)12-24(16)17(25)11-14-4-2-3-7-22-14/h2-9,15-16H,10-12H2,1H3,(H,20,27)(H,23,26)/t15-,16+/m1/s1
• InChIKey: YPFAZGOYBLKFPL-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(methylcarbamoyl)-1-[2-(pyridin-2-yl)acetyl]pyrrolidin-3-yl]pyridine-4-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(methylcarbamoyl)-1-[2-(pyridin-2-yl)acetyl]pyrrolidin-3-yl]pyridine-4-carboxamide
• 别名: N-[(3R,5S)-5-[(methylamino)carbonyl]-1-(pyridin-2-ylacetyl)pyrrolidin-3-yl]isonicotinamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.162093
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.89751464
• LogD (pH = 7.4): -0.86757255
• Log P: -0.86717874
• 摩尔折射率: 97.4749 cm^3
• 极化性: 37.422546 Å^3
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.55
• LOG S: -0.57
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 5