N-(furan-2-ylmethyl)-N-(3-methylbutan-2-yl)-6-[2-(pyrrolidin-1-yl)ethyl]pyridine-3-carboxamide

• ChemBase编号: 635481
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N(C(=O)c1cnc(CCN2CCCC2)cc1)(C(C(C)C)C)Cc1occc1
• Canonical SMILES: CC(C(N(C(=O)c1ccc(nc1)CCN1CCCC1)Cc1ccco1)C)C
• InChI: InChI=1S/C22H31N3O2/c1-17(2)18(3)25(16-21-7-6-14-27-21)22(26)19-8-9-20(23-15-19)10-13-24-11-4-5-12-24/h6-9,14-15,17-18H,4-5,10-13,16H2,1-3H3
• InChIKey: ISRZPQXWTYQFJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-(3-methylbutan-2-yl)-6-[2-(pyrrolidin-1-yl)ethyl]pyridine-3-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-(3-methylbutan-2-yl)-6-[2-(pyrrolidin-1-yl)ethyl]pyridine-3-carboxamide
• 别名: N-(1,2-dimethylpropyl)-N-(2-furylmethyl)-6-(2-pyrrolidin-1-ylethyl)nicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.02830436
• LogD (pH = 7.4): 1.6735154
• Log P: 3.1648426
• 摩尔折射率: 108.2003 cm^3
• 极化性: 41.536438 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.41
• LOG S: -4.81
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 8