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

• ChemBase编号: 379619
• 分子式: C19H27NO4
• 平均质量: 333.42198
• 单一同位素质量: 333.19400835
• SMILES: N1(C[C@]([C@@H](C1)C)(C1CC1)O)C(=O)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCC(=O)N2C[C@H]([C@](C2)(O)C2CC2)C)ccc1OC
• InChI: InChI=1S/C19H27NO4/c1-13-11-20(12-19(13,22)15-6-7-15)18(21)9-5-14-4-8-16(23-2)17(10-14)24-3/h4,8,10,13,15,22H,5-7,9,11-12H2,1-3H3/t13-,19+/m1/s1
• InChIKey: NHEFQWDYIOYDAM-YJYMSZOUSA-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-(3,4-dimethoxyphenyl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
• 别名: (3R*,4R*)-3-cyclopropyl-1-[3-(3,4-dimethoxyphenyl)propanoyl]-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.934442
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8223989
• LogD (pH = 7.4): 1.822399
• Log P: 1.8223991
• 摩尔折射率: 91.6155 cm^3
• 极化性: 35.999218 Å^3
• 极化表面积: 59.0 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: 1
• Log P: 1.96
• LOG S: -3.31
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6