N-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]-N'-[2-(methylsulfanyl)phenyl]butanediamide

• ChemBase编号: 547149
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: N1(C[C@@H]([C@H](C1)OC)NC(=O)CCC(=O)Nc1c(SC)cccc1)C(C)C
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NC(=O)CCC(=O)Nc1ccccc1SC)C(C)C
• InChI: InChI=1S/C19H29N3O3S/c1-13(2)22-11-15(16(12-22)25-3)21-19(24)10-9-18(23)20-14-7-5-6-8-17(14)26-4/h5-8,13,15-16H,9-12H2,1-4H3,(H,20,23)(H,21,24)/t15-,16-/m0/s1
• InChIKey: VMJBHSRUVKFQHW-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]-N'-[2-(methylsulfanyl)phenyl]butanediamide
• IUPAC传统名: N-[(3S,4S)-1-isopropyl-4-methoxypyrrolidin-3-yl]-N'-[2-(methylsulfanyl)phenyl]succinamide
• 别名: N-[(3S*,4S*)-1-isopropyl-4-methoxypyrrolidin-3-yl]-N'-[2-(methylthio)phenyl]succinamide

理论计算性质

JChem

• Acid pKa: 13.07478
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.92418027
• LogD (pH = 7.4): 0.8486132
• Log P: 1.7738307
• 摩尔折射率: 106.8935 cm^3
• 极化性: 41.21459 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.81
• LOG S: -4.37
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8