2-(2,5-dioxoimidazolidin-1-yl)-N-[(3R,4S)-1-(3-hydroxypropyl)-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 477506
• 分子式: C15H26N4O4
• 平均质量: 326.39134
• 单一同位素质量: 326.19540533
• SMILES: N1(C(=O)NCC1=O)CC(=O)N[C@@H]1[C@H](CN(C1)CCCO)C(C)C
• Canonical SMILES: OCCCN1C[C@@H]([C@H](C1)C(C)C)NC(=O)CN1C(=O)CNC1=O
• InChI: InChI=1S/C15H26N4O4/c1-10(2)11-7-18(4-3-5-20)8-12(11)17-13(21)9-19-14(22)6-16-15(19)23/h10-12,20H,3-9H2,1-2H3,(H,16,23)(H,17,21)/t11-,12+/m1/s1
• InChIKey: RCDISJREWJJMRN-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[(3R,4S)-1-(3-hydroxypropyl)-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[(3R,4S)-1-(3-hydroxypropyl)-4-isopropylpyrrolidin-3-yl]acetamide
• 别名: 2-(2,5-dioxo-1-imidazolidinyl)-N-[(3R*,4S*)-1-(3-hydroxypropyl)-4-isopropyl-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.308117
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.967082
• LogD (pH = 7.4): -3.3576217
• Log P: -1.7842122
• 摩尔折射率: 84.0557 cm^3
• 极化性: 32.76466 Å^3
• 极化表面积: 101.98 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: 3
• Log P: -1.7
• LOG S: -1.44
• 极化表面积: 101.98 Å^2
• 可自由旋转的化学键: 7