N-(2-{4-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]phenoxy}ethyl)acetamide

• ChemBase编号: 401816
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(C(=O)c2ccc(cc2)OCCNC(=O)C)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: CC(=O)NCCOc1ccc(cc1)C(=O)N1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C19H26N2O4/c1-13-11-21(12-19(13,24)16-5-6-16)18(23)15-3-7-17(8-4-15)25-10-9-20-14(2)22/h3-4,7-8,13,16,24H,5-6,9-12H2,1-2H3,(H,20,22)/t13-,19+/m1/s1
• InChIKey: YFIIFFLKAMFMME-YJYMSZOUSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]phenoxy}ethyl)acetamide
• IUPAC传统名: N-(2-{4-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]phenoxy}ethyl)acetamide
• 别名: N-[2-(4-{[(3R*,4R*)-3-cyclopropyl-3-hydroxy-4-methyl-1-pyrrolidinyl]carbonyl}phenoxy)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.896976
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5771989
• LogD (pH = 7.4): 0.57719904
• Log P: 0.57719916
• 摩尔折射率: 93.8935 cm^3
• 极化性: 36.332413 Å^3
• 极化表面积: 78.87 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: 4
• 质子供体: 2
• Log P: -0.04
• LOG S: -3.0
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6