N-[(3R,4S)-4-cyclopropyl-1-[2-(phenylsulfanyl)acetyl]pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide

• ChemBase编号: 500221
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: N1(C[C@@H]([C@@H](NC(=O)c2[nH]ccc2)C1)C1CC1)C(=O)CSc1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]([C@H](C1)NC(=O)c1[nH]ccc1)C1CC1)CSc1ccccc1
• InChI: InChI=1S/C20H23N3O2S/c24-19(13-26-15-5-2-1-3-6-15)23-11-16(14-8-9-14)18(12-23)22-20(25)17-7-4-10-21-17/h1-7,10,14,16,18,21H,8-9,11-13H2,(H,22,25)/t16-,18+/m1/s1
• InChIKey: YKLMTXFZQNAOLF-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[2-(phenylsulfanyl)acetyl]pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[2-(phenylsulfanyl)acetyl]pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[(phenylthio)acetyl]pyrrolidin-3-yl}-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.791008
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.9798316
• LogD (pH = 7.4): 1.9798315
• Log P: 1.9798317
• 摩尔折射率: 103.6955 cm^3
• 极化性: 39.840008 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.95
• LOG S: -4.41
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 6