2-(carbamoylamino)-N-[(3R,4S)-4-cyclopropyl-1-(2-methoxyethyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 485337
• 分子式: C13H24N4O3
• 平均质量: 284.35466
• 单一同位素质量: 284.18484065
• SMILES: [C@H]1([C@@H](NC(=O)CNC(=O)N)CN(C1)CCOC)C1CC1
• Canonical SMILES: COCCN1C[C@@H]([C@H](C1)C1CC1)NC(=O)CNC(=O)N
• InChI: InChI=1S/C13H24N4O3/c1-20-5-4-17-7-10(9-2-3-9)11(8-17)16-12(18)6-15-13(14)19/h9-11H,2-8H2,1H3,(H,16,18)(H3,14,15,19)/t10-,11+/m1/s1
• InChIKey: LQXKHPMEIQPCDS-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: 2-(carbamoylamino)-N-[(3R,4S)-4-cyclopropyl-1-(2-methoxyethyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-(carbamoylamino)-N-[(3R,4S)-4-cyclopropyl-1-(2-methoxyethyl)pyrrolidin-3-yl]acetamide
• 别名: N~2~-(aminocarbonyl)-N~1~-[(3R*,4S*)-4-cyclopropyl-1-(2-methoxyethyl)-3-pyrrolidinyl]glycinamide

理论计算性质

JChem

• Acid pKa: 14.81172
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.579322
• LogD (pH = 7.4): -2.8642082
• Log P: -1.5783848
• 摩尔折射率: 74.2358 cm^3
• 极化性: 29.05024 Å^3
• 极化表面积: 96.69 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: 3
• Log P: -1.55
• LOG S: -1.26
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 7