ethyl 2-{[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidine-1-carbonyl]amino}acetate

• ChemBase编号: 411033
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: N1(C(=O)NCC(=O)OCC)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: CCOC(=O)CNC(=O)N1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC
• InChI: InChI=1S/C18H27N3O4/c1-5-25-17(22)10-19-18(23)21-11-15(16(12-21)20(2)3)13-6-8-14(24-4)9-7-13/h6-9,15-16H,5,10-12H2,1-4H3,(H,19,23)/t15-,16+/m0/s1
• InChIKey: DELLLOVYHUXEMI-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidine-1-carbonyl]amino}acetate
• IUPAC传统名: ethyl 2-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidine-1-carbonylamino]acetate
• 别名: ethyl N-{[(3S*,4R*)-3-(dimethylamino)-4-(4-methoxyphenyl)-1-pyrrolidinyl]carbonyl}glycinate

理论计算性质

JChem

• Acid pKa: 14.69489
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1660767
• LogD (pH = 7.4): -0.41501766
• Log P: 0.7101823
• 摩尔折射率: 94.9953 cm^3
• 极化性: 37.02895 Å^3
• 极化表面积: 71.11 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: 5
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.23
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7