N-[(3R,4S)-1-(carbamoylmethyl)-4-propylpyrrolidin-3-yl]-4-ethyl-5-methylthiophene-3-carboxamide

• ChemBase编号: 561171
• 分子式: C17H27N3O2S
• 平均质量: 337.48018
• 单一同位素质量: 337.18239812
• SMILES: c1(C(=O)N[C@@H]2[C@H](CN(C2)CC(=O)N)CCC)c(c(sc1)C)CC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1csc(c1CC)C)CC(=O)N
• InChI: InChI=1S/C17H27N3O2S/c1-4-6-12-7-20(9-16(18)21)8-15(12)19-17(22)14-10-23-11(3)13(14)5-2/h10,12,15H,4-9H2,1-3H3,(H2,18,21)(H,19,22)/t12-,15-/m0/s1
• InChIKey: KZWYNNRUQSXGEA-WFASDCNBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(carbamoylmethyl)-4-propylpyrrolidin-3-yl]-4-ethyl-5-methylthiophene-3-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-(carbamoylmethyl)-4-propylpyrrolidin-3-yl]-4-ethyl-5-methylthiophene-3-carboxamide
• 别名: N-[(3R*,4S*)-1-(2-amino-2-oxoethyl)-4-propyl-3-pyrrolidinyl]-4-ethyl-5-methyl-3-thiophenecarboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 2
• Log P: 2.46
• LOG S: -3.76

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.27066
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0540435
• LogD (pH = 7.4): 2.3261209
• Log P: 2.4382029
• 摩尔折射率: 93.9483 cm^3
• 极化性: 35.783604 Å^3
• 极化表面积: 75.43 Å^2