3,3-dimethyl-1-[(3S,4R)-4-(propan-2-yl)-1-[2-(pyrazin-2-yl)acetyl]pyrrolidin-3-yl]urea

• ChemBase编号: 736144
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: N1(C(=O)Cc2nccnc2)C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NC(=O)N(C)C)C(=O)Cc1nccnc1)C
• InChI: InChI=1S/C16H25N5O2/c1-11(2)13-9-21(10-14(13)19-16(23)20(3)4)15(22)7-12-8-17-5-6-18-12/h5-6,8,11,13-14H,7,9-10H2,1-4H3,(H,19,23)/t13-,14+/m0/s1
• InChIKey: BSESWHCEWLGVEO-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-[(3S,4R)-4-(propan-2-yl)-1-[2-(pyrazin-2-yl)acetyl]pyrrolidin-3-yl]urea
• IUPAC传统名: 1-[(3S,4R)-4-isopropyl-1-[2-(pyrazin-2-yl)acetyl]pyrrolidin-3-yl]-3,3-dimethylurea
• 别名: N'-[(3S*,4R*)-4-isopropyl-1-(pyrazin-2-ylacetyl)pyrrolidin-3-yl]-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 14.782345
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.503312
• LogD (pH = 7.4): -0.5033084
• Log P: -0.50330836
• 摩尔折射率: 86.2917 cm^3
• 极化性: 33.485394 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.01
• LOG S: -2.83
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4