N-[(3R,4S)-4-cyclopropyl-1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-yl]-2-(methylsulfanyl)acetamide

• ChemBase编号: 603552
• 分子式: C16H24N4O2S
• 平均质量: 336.45236
• 单一同位素质量: 336.16199703
• SMILES: n1c(noc1CN1C[C@@H]([C@@H](NC(=O)CSC)C1)C1CC1)C1CC1
• Canonical SMILES: CSCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)Cc1onc(n1)C1CC1
• InChI: InChI=1S/C16H24N4O2S/c1-23-9-14(21)17-13-7-20(6-12(13)10-2-3-10)8-15-18-16(19-22-15)11-4-5-11/h10-13H,2-9H2,1H3,(H,17,21)/t12-,13+/m1/s1
• InChIKey: BDIDCVAZKOOHFC-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-yl]-2-(methylsulfanyl)acetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-yl]-2-(methylsulfanyl)acetamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-3-pyrrolidinyl}-2-(methylthio)acetamide

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.875148
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.36813897
• LogD (pH = 7.4): 1.3921281
• Log P: 1.4487813
• 摩尔折射率: 90.7716 cm^3
• 极化性: 34.787792 Å^3
• 极化表面积: 71.26 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 0.5
• LOG S: -2.08
• 极化表面积: 71.26 Å^2