1-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-methoxy-2-methylpropan-1-one

• ChemBase编号: 724787
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: N1(C(=O)C(OC)(C)C)C[C@@H]([C@H](C1)N)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@H]1CN(C[C@@H]1N)C(=O)C(OC)(C)C
• InChI: InChI=1S/C16H24N2O3/c1-16(2,21-4)15(19)18-9-13(14(17)10-18)11-5-7-12(20-3)8-6-11/h5-8,13-14H,9-10,17H2,1-4H3/t13-,14+/m1/s1
• InChIKey: REZGNJJTYWATNR-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-methoxy-2-methylpropan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-methoxy-2-methylpropan-1-one
• 别名: (3R*,4S*)-1-(2-methoxy-2-methylpropanoyl)-4-(4-methoxyphenyl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0570657
• LogD (pH = 7.4): -0.75314105
• Log P: 0.8511467
• 摩尔折射率: 81.4109 cm^3
• 极化性: 32.11685 Å^3
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.36
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 4