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

• ChemBase编号: 626653
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: N1(C(=O)Cc2c(OCc3ccccc3)cccc2)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)Cc1ccccc1OCc1ccccc1
• InChI: InChI=1S/C22H26N2O2/c23-20-14-24(13-19(20)17-10-11-17)22(25)12-18-8-4-5-9-21(18)26-15-16-6-2-1-3-7-16/h1-9,17,19-20H,10-15,23H2/t19-,20+/m1/s1
• InChIKey: CRCAUZYDEDMIMC-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-[2-(benzyloxy)phenyl]ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-[2-(benzyloxy)phenyl]ethanone
• 别名: (3R*,4S*)-1-{[2-(benzyloxy)phenyl]acetyl}-4-cyclopropylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.26240784
• LogD (pH = 7.4): 0.7418044
• Log P: 2.716609
• 摩尔折射率: 102.3372 cm^3
• 极化性: 40.296875 Å^3
• 极化表面积: 55.56 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: 3
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.39
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 6