4-[(3S)-3-acetamidopyrrolidin-1-yl]-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide

• ChemBase编号: 665743
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: N1(c2cc(C(=O)NCc3cnccc3)ncc2)C[C@@H](NC(=O)C)CC1
• Canonical SMILES: CC(=O)N[C@H]1CCN(C1)c1ccnc(c1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C18H21N5O2/c1-13(24)22-15-5-8-23(12-15)16-4-7-20-17(9-16)18(25)21-11-14-3-2-6-19-10-14/h2-4,6-7,9-10,15H,5,8,11-12H2,1H3,(H,21,25)(H,22,24)/t15-/m0/s1
• InChIKey: JQBFTMNEPCEOTM-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3S)-3-acetamidopyrrolidin-1-yl]-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
• IUPAC传统名: 4-[(3S)-3-acetamidopyrrolidin-1-yl]-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
• 别名: 4-[(3S)-3-(acetylamino)-1-pyrrolidinyl]-N-(3-pyridinylmethyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.39255
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.33408296
• LogD (pH = 7.4): -0.20121181
• Log P: -0.19935071
• 摩尔折射率: 94.3487 cm^3
• 极化性: 35.485104 Å^3
• 极化表面积: 87.22 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: 4
• 质子供体: 2
• Log P: -1.74
• LOG S: -0.2
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 5