(2S,4R)-4-amino-N-ethyl-1-[3-(3-methoxyphenyl)benzoyl]pyrrolidine-2-carboxamide

• ChemBase编号: 532971
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(=O)c2cc(c3cc(OC)ccc3)ccc2)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1cccc(c1)c1cccc(c1)OC)N
• InChI: InChI=1S/C21H25N3O3/c1-3-23-20(25)19-12-17(22)13-24(19)21(26)16-8-4-6-14(10-16)15-7-5-9-18(11-15)27-2/h4-11,17,19H,3,12-13,22H2,1-2H3,(H,23,25)/t17-,19+/m1/s1
• InChIKey: IFRDMGOQESAYOM-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-ethyl-1-[3-(3-methoxyphenyl)benzoyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-ethyl-1-[3-(3-methoxyphenyl)benzoyl]pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N-ethyl-1-[(3'-methoxybiphenyl-3-yl)carbonyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.3517
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5641495
• LogD (pH = 7.4): -0.36208665
• Log P: 1.3754914
• 摩尔折射率: 104.343 cm^3
• 极化性: 41.52218 Å^3
• 极化表面积: 84.66 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: 0.31
• LOG S: -3.45
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5