5-{1-[(2E)-4-methylpent-2-en-1-yl]pyrrolidin-2-yl}-N-[(3-methylpyridin-2-yl)methyl]thiophene-2-carboxamide

• ChemBase编号: 430894
• 分子式: C22H29N3OS
• 平均质量: 383.55016
• 单一同位素质量: 383.20313356
• SMILES: s1c(ccc1C(=O)NCc1ncccc1C)C1N(C/C=C/C(C)C)CCC1
• Canonical SMILES: CC(/C=C/CN1CCCC1c1ccc(s1)C(=O)NCc1ncccc1C)C
• InChI: InChI=1S/C22H29N3OS/c1-16(2)7-5-13-25-14-6-9-19(25)20-10-11-21(27-20)22(26)24-15-18-17(3)8-4-12-23-18/h4-5,7-8,10-12,16,19H,6,9,13-15H2,1-3H3,(H,24,26)/b7-5+
• InChIKey: ANVDAIHLMHIDNP-FNORWQNLSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(2E)-4-methylpent-2-en-1-yl]pyrrolidin-2-yl}-N-[(3-methylpyridin-2-yl)methyl]thiophene-2-carboxamide
• IUPAC传统名: 5-{1-[(2E)-4-methylpent-2-en-1-yl]pyrrolidin-2-yl}-N-[(3-methylpyridin-2-yl)methyl]thiophene-2-carboxamide
• 别名: 5-{1-[(2E)-4-methyl-2-penten-1-yl]-2-pyrrolidinyl}-N-[(3-methyl-2-pyridinyl)methyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.810309
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9427998
• LogD (pH = 7.4): 3.7619383
• Log P: 4.4510107
• 摩尔折射率: 113.4215 cm^3
• 极化性: 43.098896 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.09
• LOG S: -4.19
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7