1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(2,3-dimethoxyphenyl)ethan-1-one

• ChemBase编号: 711111
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: N1(C(=O)Cc2c(c(OC)ccc2)OC)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: COc1cccc(c1OC)CC(=O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C17H24N2O3/c1-21-15-5-3-4-12(17(15)22-2)8-16(20)19-9-13(11-6-7-11)14(18)10-19/h3-5,11,13-14H,6-10,18H2,1-2H3/t13-,14+/m1/s1
• InChIKey: GQIWJYTVUDZXLJ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(2,3-dimethoxyphenyl)ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(2,3-dimethoxyphenyl)ethanone
• 别名: (3R*,4S*)-4-cyclopropyl-1-[(2,3-dimethoxyphenyl)acetyl]-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1445522
• LogD (pH = 7.4): -1.14034
• Log P: 0.83446455
• 摩尔折射率: 84.1878 cm^3
• 极化性: 33.215824 Å^3
• 极化表面积: 64.79 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: 4
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.5
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 5