4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-(furan-2-ylmethyl)pyridine-2-carboxamide

• ChemBase编号: 338162
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: N1(c2cc(C(=O)NCc3occc3)ncc2)C[C@H](CC1)N(C)C
• Canonical SMILES: CN([C@H]1CCN(C1)c1ccnc(c1)C(=O)NCc1ccco1)C
• InChI: InChI=1S/C17H22N4O2/c1-20(2)14-6-8-21(12-14)13-5-7-18-16(10-13)17(22)19-11-15-4-3-9-23-15/h3-5,7,9-10,14H,6,8,11-12H2,1-2H3,(H,19,22)/t14-/m0/s1
• InChIKey: ZIARKKRIGZKWHF-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-(furan-2-ylmethyl)pyridine-2-carboxamide
• IUPAC传统名: 4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-(furan-2-ylmethyl)pyridine-2-carboxamide
• 别名: 4-[(3S)-3-(dimethylamino)-1-pyrrolidinyl]-N-(2-furylmethyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.343851
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2558277
• LogD (pH = 7.4): -0.69773275
• Log P: 1.07535
• 摩尔折射率: 89.522 cm^3
• 极化性: 33.55596 Å^3
• 极化表面积: 61.61 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: 1
• Log P: -1.05
• LOG S: -1.91
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 5