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

• ChemBase编号: 356355
• 分子式: C18H29N3O
• 平均质量: 303.44236
• 单一同位素质量: 303.23106256
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCc1cc(ccc1)C)C(C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(C)C)NCc1cccc(c1)C
• InChI: InChI=1S/C18H29N3O/c1-5-19-18(22)17-10-16(12-21(17)13(2)3)20-11-15-8-6-7-14(4)9-15/h6-9,13,16-17,20H,5,10-12H2,1-4H3,(H,19,22)/t16-,17-/m0/s1
• InChIKey: UUKDAALHSYIWLF-IRXDYDNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.767484
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.174834
• LogD (pH = 7.4): 0.34965688
• Log P: 2.2487264
• 摩尔折射率: 91.3977 cm^3
• 极化性: 35.896595 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.86
• LOG S: -1.82
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4