(2S,4R)-4-amino-1-{[2-(benzyloxy)phenyl]methyl}-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 457960
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)N)Cc1c(OCc2ccccc2)cccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1OCc1ccccc1)N
• InChI: InChI=1S/C21H27N3O2/c1-2-23-21(25)19-12-18(22)14-24(19)13-17-10-6-7-11-20(17)26-15-16-8-4-3-5-9-16/h3-11,18-19H,2,12-15,22H2,1H3,(H,23,25)/t18-,19+/m1/s1
• InChIKey: OSMZGCXIAASRHM-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-{[2-(benzyloxy)phenyl]methyl}-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-{[2-(benzyloxy)phenyl]methyl}-N-ethylpyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-1-[2-(benzyloxy)benzyl]-N-ethylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.375462
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9627631
• LogD (pH = 7.4): 0.15660962
• Log P: 2.0961435
• 摩尔折射率: 103.4903 cm^3
• 极化性: 40.70992 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.75
• LOG S: -4.12
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 7