(2S,4S)-1-[(2-aminopyridin-3-yl)methyl]-N-ethyl-4-[2-(propan-2-yloxy)acetamido]pyrrolidine-2-carboxamide

• ChemBase编号: 551651
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)COC(C)C)Cc1c(nccc1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccnc1N)NC(=O)COC(C)C
• InChI: InChI=1S/C18H29N5O3/c1-4-20-18(25)15-8-14(22-16(24)11-26-12(2)3)10-23(15)9-13-6-5-7-21-17(13)19/h5-7,12,14-15H,4,8-11H2,1-3H3,(H2,19,21)(H,20,25)(H,22,24)/t14-,15-/m0/s1
• InChIKey: TUFIKPFLNAWQIF-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(2-aminopyridin-3-yl)methyl]-N-ethyl-4-[2-(propan-2-yloxy)acetamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(2-aminopyridin-3-yl)methyl]-N-ethyl-4-(2-isopropoxyacetamido)pyrrolidine-2-carboxamide
• 别名: (4S)-1-[(2-aminopyridin-3-yl)methyl]-N-ethyl-4-[(isopropoxyacetyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.232494
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.3976454
• LogD (pH = 7.4): -0.53149605
• Log P: -0.5046912
• 摩尔折射率: 100.3361 cm^3
• 极化性: 38.440365 Å^3
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.01
• LOG S: -2.3
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 8