3-methyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}pyridine-2-carboxamide

• ChemBase编号: 396184
• 分子式: C16H25N3O
• 平均质量: 275.3892
• 单一同位素质量: 275.19976244
• SMILES: C(=O)(c1ncccc1C)NCC1CN(CC(C)C)CC1
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)c1ncccc1C)C
• InChI: InChI=1S/C16H25N3O/c1-12(2)10-19-8-6-14(11-19)9-18-16(20)15-13(3)5-4-7-17-15/h4-5,7,12,14H,6,8-11H2,1-3H3,(H,18,20)
• InChIKey: ILSWHBHMQLOPBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}pyridine-2-carboxamide
• IUPAC传统名: 3-methyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}pyridine-2-carboxamide
• 别名: N-[(1-isobutylpyrrolidin-3-yl)methyl]-3-methylpyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.95987
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3869705
• LogD (pH = 7.4): -0.363627
• Log P: 2.0578597
• 摩尔折射率: 81.8589 cm^3
• 极化性: 31.405336 Å^3
• 极化表面积: 45.23 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: 1
• Log P: 2.08
• LOG S: -2.98
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5