(2S,4R)-4-amino-N-ethyl-1-{[3-(morpholin-4-ylmethyl)phenyl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 344094
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)N)Cc1cc(CN2CCOCC2)ccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)CN1CCOCC1)N
• InChI: InChI=1S/C19H30N4O2/c1-2-21-19(24)18-11-17(20)14-23(18)13-16-5-3-4-15(10-16)12-22-6-8-25-9-7-22/h3-5,10,17-18H,2,6-9,11-14,20H2,1H3,(H,21,24)/t17-,18+/m1/s1
• InChIKey: ZFAWIBLFFCJMCE-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-ethyl-1-{[3-(morpholin-4-ylmethyl)phenyl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-ethyl-1-{[3-(morpholin-4-ylmethyl)phenyl]methyl}pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N-ethyl-1-[3-(morpholin-4-ylmethyl)benzyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.546607
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.281847
• LogD (pH = 7.4): -1.821907
• Log P: 0.25223795
• 摩尔折射率: 100.0317 cm^3
• 极化性: 39.284767 Å^3
• 极化表面积: 70.83 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: 5
• 质子供体: 2
• Log P: -0.79
• LOG S: -2.36
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 6