N-cyclohexyl-N-methyl-4-[3-(N-methylacetamido)pyrrolidin-1-yl]pyridine-2-carboxamide

• ChemBase编号: 465945
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: C(=O)(c1cc(N2CC(N(C(=O)C)C)CC2)ccn1)N(C1CCCCC1)C
• Canonical SMILES: CC(=O)N(C1CCN(C1)c1ccnc(c1)C(=O)N(C1CCCCC1)C)C
• InChI: InChI=1S/C20H30N4O2/c1-15(25)22(2)18-10-12-24(14-18)17-9-11-21-19(13-17)20(26)23(3)16-7-5-4-6-8-16/h9,11,13,16,18H,4-8,10,12,14H2,1-3H3
• InChIKey: ZFWIUQQLFJNSCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-methyl-4-[3-(N-methylacetamido)pyrrolidin-1-yl]pyridine-2-carboxamide
• IUPAC传统名: N-cyclohexyl-N-methyl-4-[3-(N-methylacetamido)pyrrolidin-1-yl]pyridine-2-carboxamide
• 别名: 4-{3-[acetyl(methyl)amino]-1-pyrrolidinyl}-N-cyclohexyl-N-methyl-2-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4833297
• LogD (pH = 7.4): 1.5396992
• Log P: 1.5404713
• 摩尔折射率: 102.7006 cm^3
• 极化性: 38.94311 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.64
• LOG S: -2.36
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4