(2R)-N-{2-[(pyridin-3-yl)amino]ethyl}oxolane-2-carboxamide

• ChemBase编号: 436152
• 分子式: C12H17N3O2
• 平均质量: 235.28228
• 单一同位素质量: 235.1320768
• SMILES: C(=O)([C@@H]1OCCC1)NCCNc1cnccc1
• Canonical SMILES: O=C([C@H]1CCCO1)NCCNc1cccnc1
• InChI: InChI=1S/C12H17N3O2/c16-12(11-4-2-8-17-11)15-7-6-14-10-3-1-5-13-9-10/h1,3,5,9,11,14H,2,4,6-8H2,(H,15,16)/t11-/m1/s1
• InChIKey: BRWDDENXQHYTSH-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-N-{2-[(pyridin-3-yl)amino]ethyl}oxolane-2-carboxamide
• IUPAC传统名: (2R)-N-[2-(pyridin-3-ylamino)ethyl]oxolane-2-carboxamide
• 别名: (2R)-N-[2-(pyridin-3-ylamino)ethyl]tetrahydrofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.983614
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.58263934
• LogD (pH = 7.4): -0.31153578
• Log P: -0.30615348
• 摩尔折射率: 65.2282 cm^3
• 极化性: 24.649954 Å^3
• 极化表面积: 63.25 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: 3
• 质子供体: 2
• Log P: -1.96
• LOG S: -0.55
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5