(2S,4R)-4-amino-1-{[4-(3,4-dimethylphenoxy)phenyl]methyl}-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 689975
• 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)NC)C[C@H](C1)N)Cc1ccc(Oc2cc(c(cc2)C)C)cc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1)Oc1ccc(c(c1)C)C)N
• InChI: InChI=1S/C21H27N3O2/c1-14-4-7-19(10-15(14)2)26-18-8-5-16(6-9-18)12-24-13-17(22)11-20(24)21(25)23-3/h4-10,17,20H,11-13,22H2,1-3H3,(H,23,25)/t17-,20+/m1/s1
• InChIKey: MJEKEOYEFIKKDH-XLIONFOSSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-{[4-(3,4-dimethylphenoxy)phenyl]methyl}-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-{[4-(3,4-dimethylphenoxy)phenyl]methyl}-N-methylpyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-1-[4-(3,4-dimethylphenoxy)benzyl]-N-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.354264
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.4012117
• LogD (pH = 7.4): 0.75839895
• Log P: 2.6996636
• 摩尔折射率: 103.9891 cm^3
• 极化性: 40.614155 Å^3
• 极化表面积: 67.59 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: 2
• Log P: 3.58
• LOG S: -4.83
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5