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

• ChemBase编号: 698070
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: N1(C(=O)C(OCC)(C)C)C[C@@H]([C@H](C1)N)c1ccc(cc1)OC
• Canonical SMILES: CCOC(C(=O)N1C[C@@H]([C@H](C1)c1ccc(cc1)OC)N)(C)C
• InChI: InChI=1S/C17H26N2O3/c1-5-22-17(2,3)16(20)19-10-14(15(18)11-19)12-6-8-13(21-4)9-7-12/h6-9,14-15H,5,10-11,18H2,1-4H3/t14-,15+/m1/s1
• InChIKey: DMSUTRVLOAOUPS-CABCVRRESA-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-ethoxy-2-methylpropan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-ethoxy-2-methylpropan-1-one
• 别名: (3R*,4S*)-1-(2-ethoxy-2-methylpropanoyl)-4-(4-methoxyphenyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7002578
• LogD (pH = 7.4): -0.3963331
• Log P: 1.2079546
• 摩尔折射率: 86.1595 cm^3
• 极化性: 33.957203 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: 1.73
• LOG S: -2.91
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 5