N-[(3R,4S)-1-(carbamoylmethyl)-4-cyclopropylpyrrolidin-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

• ChemBase编号: 639567
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: c1(C(=O)N[C@@H]2[C@@H](C3CC3)CN(C2)CC(=O)N)scc2c1CCCC2
• Canonical SMILES: NC(=O)CN1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C18H25N3O2S/c19-16(22)9-21-7-14(11-5-6-11)15(8-21)20-18(23)17-13-4-2-1-3-12(13)10-24-17/h10-11,14-15H,1-9H2,(H2,19,22)(H,20,23)/t14-,15+/m1/s1
• InChIKey: FAHQQNYDEOBWDX-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(carbamoylmethyl)-4-cyclopropylpyrrolidin-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-(carbamoylmethyl)-4-cyclopropylpyrrolidin-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
• 别名: N-[(3R*,4S*)-1-(2-amino-2-oxoethyl)-4-cyclopropyl-3-pyrrolidinyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.89261
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.51114285
• LogD (pH = 7.4): 1.7070503
• Log P: 1.7977703
• 摩尔折射率: 94.6615 cm^3
• 极化性: 36.181267 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.07
• LOG S: -3.5
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5