N-[(3S,4R)-1-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 400213
• 分子式: C20H33N3OS
• 平均质量: 363.56052
• 单一同位素质量: 363.23443369
• SMILES: N1(C[C@@H](NC(=O)C)[C@@H](C1)CCC)Cc1scc(c1)CN1CCCCC1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)Cc1scc(c1)CN1CCCCC1
• InChI: InChI=1S/C20H33N3OS/c1-3-7-18-12-23(14-20(18)21-16(2)24)13-19-10-17(15-25-19)11-22-8-5-4-6-9-22/h10,15,18,20H,3-9,11-14H2,1-2H3,(H,21,24)/t18-,20-/m1/s1
• InChIKey: AEDDMDJFXUDCGP-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-4-propylpyrrolidin-3-yl]acetamide
• 别名: N-((3S*,4R*)-1-{[4-(piperidin-1-ylmethyl)-2-thienyl]methyl}-4-propylpyrrolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.575847
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5812764
• LogD (pH = 7.4): 0.8089816
• Log P: 2.9578123
• 摩尔折射率: 105.7539 cm^3
• 极化性: 41.242195 Å^3
• 极化表面积: 35.58 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: 2.41
• LOG S: -3.91
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7