N-[(3S,4R)-4-propyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 463213
• 分子式: C18H26N2O2S
• 平均质量: 334.47624
• 单一同位素质量: 334.17149908
• SMILES: N1(C(=O)c2sc3c(c2)CCCC3)C[C@H]([C@@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)c1cc2c(s1)CCCC2
• InChI: InChI=1S/C18H26N2O2S/c1-3-6-14-10-20(11-15(14)19-12(2)21)18(22)17-9-13-7-4-5-8-16(13)23-17/h9,14-15H,3-8,10-11H2,1-2H3,(H,19,21)/t14-,15-/m1/s1
• InChIKey: GKFOPMLDUIYMGT-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-propyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-propyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-4-propyl-1-(4,5,6,7-tetrahydro-1-benzothien-2-ylcarbonyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.572188
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1073387
• LogD (pH = 7.4): 3.1073387
• Log P: 3.107339
• 摩尔折射率: 92.8186 cm^3
• 极化性: 35.375553 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.06
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4