(2S,4S)-N-ethyl-4-{[(4-methoxy-2,3-dimethylphenyl)methyl]amino}-1-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 844572
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCc1c(c(c(cc1)OC)C)C)C(C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(C)C)NCc1ccc(c(c1C)C)OC
• InChI: InChI=1S/C20H33N3O2/c1-7-21-20(24)18-10-17(12-23(18)13(2)3)22-11-16-8-9-19(25-6)15(5)14(16)4/h8-9,13,17-18,22H,7,10-12H2,1-6H3,(H,21,24)/t17-,18-/m0/s1
• InChIKey: BNRINKXWYCNVHL-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-{[(4-methoxy-2,3-dimethylphenyl)methyl]amino}-1-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-1-isopropyl-4-{[(4-methoxy-2,3-dimethylphenyl)methyl]amino}pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-1-isopropyl-4-[(4-methoxy-2,3-dimethylbenzyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.690676
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.82448244
• LogD (pH = 7.4): 0.7239913
• Log P: 2.6044765
• 摩尔折射率: 102.9021 cm^3
• 极化性: 40.166443 Å^3
• 极化表面积: 53.6 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: 3.18
• LOG S: -1.94
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 4