2-(3-{[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]methyl}phenoxy)acetamide

• ChemBase编号: 854016
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: [C@@]1(C2CC2)([C@@H](CN(C1)Cc1cc(OCC(=O)N)ccc1)C)O
• Canonical SMILES: NC(=O)COc1cccc(c1)CN1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C17H24N2O3/c1-12-8-19(11-17(12,21)14-5-6-14)9-13-3-2-4-15(7-13)22-10-16(18)20/h2-4,7,12,14,21H,5-6,8-11H2,1H3,(H2,18,20)/t12-,17+/m1/s1
• InChIKey: CKZXIJUZZZVSEN-PXAZEXFGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.942258
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4531813
• LogD (pH = 7.4): -1.0203258
• Log P: 0.86978143
• 摩尔折射率: 84.0776 cm^3
• 极化性: 33.15709 Å^3
• 极化表面积: 75.79 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: 0.74
• LOG S: -2.05
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 6