1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethan-1-one

• ChemBase编号: 835652
• 分子式: C17H23NO4
• 平均质量: 305.36882
• 单一同位素质量: 305.16270822
• SMILES: N1(C[C@]([C@@H](C1)C)(C1CC1)O)C(=O)COc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OCC(=O)N1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C17H23NO4/c1-12-9-18(11-17(12,20)13-7-8-13)16(19)10-22-15-6-4-3-5-14(15)21-2/h3-6,12-13,20H,7-11H2,1-2H3/t12-,17+/m1/s1
• InChIKey: RSJXQKLSUMUUPN-PXAZEXFGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethanone
• 别名: (3R*,4R*)-3-cyclopropyl-1-[(2-methoxyphenoxy)acetyl]-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• LogD (pH = 7.4): 1.2180654
• Log P: 1.2180655
• 摩尔折射率: 81.7915 cm^3
• 极化性: 32.32673 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.933273
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2180655

Provided by Chembridge

• Log P: 1.16
• LOG S: -2.42
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1