6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide

• ChemBase编号: 535199
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(c2ncc(C(=O)NCCCc3ncccc3)cc2)[C@H](CO)CCC1
• Canonical SMILES: OC[C@@H]1CCCN1c1ccc(cn1)C(=O)NCCCc1ccccn1
• InChI: InChI=1S/C19H24N4O2/c24-14-17-7-4-12-23(17)18-9-8-15(13-22-18)19(25)21-11-3-6-16-5-1-2-10-20-16/h1-2,5,8-10,13,17,24H,3-4,6-7,11-12,14H2,(H,21,25)/t17-/m0/s1
• InChIKey: OXQVRMBTHAAQEU-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC传统名: 6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• 别名: 6-[(2S)-2-(hydroxymethyl)-1-pyrrolidinyl]-N-[3-(2-pyridinyl)propyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.484234
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.294776
• LogD (pH = 7.4): 1.4200613
• Log P: 1.4218001
• 摩尔折射率: 97.5097 cm^3
• 极化性: 36.72355 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.6
• LOG S: -4.96
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 7