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

• ChemBase编号: 469535
• 分子式: C19H31N3OS
• 平均质量: 349.53394
• 单一同位素质量: 349.21878363
• SMILES: N1(C[C@@H](NC(=O)C)[C@@H](C1)CCC)Cc1scc(c1)CN1CCCC1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)Cc1scc(c1)CN1CCCC1
• InChI: InChI=1S/C19H31N3OS/c1-3-6-17-11-22(13-19(17)20-15(2)23)12-18-9-16(14-24-18)10-21-7-4-5-8-21/h9,14,17,19H,3-8,10-13H2,1-2H3,(H,20,23)/t17-,19-/m1/s1
• InChIKey: UYHHXWKBBZSBDG-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-propyl-1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-propyl-1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}pyrrolidin-3-yl]acetamide
• 别名: N-((3S*,4R*)-4-propyl-1-{[4-(1-pyrrolidinylmethyl)-2-thienyl]methyl}-3-pyrrolidinyl)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): -3.1922848
• LogD (pH = 7.4): 0.18749471
• Log P: 2.5132437
• 摩尔折射率: 101.1529 cm^3
• 极化性: 39.399998 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: 1.85
• LOG S: -3.33
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7