N-(2-{4-[(3R,4S)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenoxy}ethyl)acetamide

• ChemBase编号: 407778
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(=O)c2ccc(cc2)OCCNC(=O)C)C[C@@H]([C@H](C1)N)c1ccccc1
• Canonical SMILES: CC(=O)NCCOc1ccc(cc1)C(=O)N1C[C@@H]([C@H](C1)N)c1ccccc1
• InChI: InChI=1S/C21H25N3O3/c1-15(25)23-11-12-27-18-9-7-17(8-10-18)21(26)24-13-19(20(22)14-24)16-5-3-2-4-6-16/h2-10,19-20H,11-14,22H2,1H3,(H,23,25)/t19-,20+/m1/s1
• InChIKey: SYRBNEVRVGNUEG-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-[(3R,4S)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenoxy}ethyl)acetamide
• IUPAC传统名: N-(2-{4-[(3R,4S)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenoxy}ethyl)acetamide
• 别名: N-[2-(4-{[(3R*,4S*)-3-amino-4-phenylpyrrolidin-1-yl]carbonyl}phenoxy)ethyl]acetamide

理论计算性质

JChem

• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.986914
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0019577
• LogD (pH = 7.4): -0.6806635
• Log P: 0.8997754
• 摩尔折射率: 103.8144 cm^3
• 极化性: 40.16665 Å^3

Provided by Chembridge

• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 0.71
• LOG S: -2.48