tert-butyl N-[(3R,4S)-4-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]carbamate

• ChemBase编号: 800208
• 分子式: C17H26N2O4
• 平均质量: 322.39934
• 单一同位素质量: 322.18925732
• SMILES: N(C(=O)OC(C)(C)C)[C@H]1CNC[C@@H]1c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)[C@H]1CNC[C@@H]1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C17H26N2O4/c1-17(2,3)23-16(20)19-13-10-18-9-12(13)11-6-7-14(21-4)15(8-11)22-5/h6-8,12-13,18H,9-10H2,1-5H3,(H,19,20)/t12-,13+/m1/s1
• InChIKey: LLPLOJAMKAESKJ-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[(3R,4S)-4-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]carbamate
• IUPAC传统名: tert-butyl N-[(3R,4S)-4-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]carbamate
• 别名: tert-butyl (3R,4S)-4-(3,4-dimethoxyphenyl)pyrrolidin-3-ylcarbamate

理论计算性质

• Acid pKa: 14.224375
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4718715
• LogD (pH = 7.4): -0.78588194
• Log P: 1.748222
• 摩尔折射率: 87.5206 cm^3
• 极化性: 34.6459 Å^3
• 极化表面积: 68.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: >97%ee