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

• ChemBase编号: 352884
• 分子式: C18H25NO3
• 平均质量: 303.396
• 单一同位素质量: 303.18344367
• SMILES: N1(C[C@]([C@@H](C1)C)(C1CC1)O)C(=O)CCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCC(=O)N1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C18H25NO3/c1-13-11-19(12-18(13,21)15-8-9-15)17(20)10-7-14-5-3-4-6-16(14)22-2/h3-6,13,15,21H,7-12H2,1-2H3/t13-,18+/m1/s1
• InChIKey: GRSFXHRQOVMFNE-ACJLOTCBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
• 别名: (3R*,4R*)-3-cyclopropyl-1-[3-(2-methoxyphenyl)propanoyl]-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.934442
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9800702
• LogD (pH = 7.4): 1.9800704
• Log P: 1.9800705
• 摩尔折射率: 85.1523 cm^3
• 极化性: 33.4718 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.23
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5