3,3-dimethyl-1-[(3S,4R)-4-(propan-2-yl)-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]pyrrolidin-3-yl]urea

• ChemBase编号: 661750
• 分子式: C16H28N6O2
• 平均质量: 336.43252
• 单一同位素质量: 336.22737417
• SMILES: N1(C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C)C(=O)CCCn1ncnc1
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NC(=O)N(C)C)C(=O)CCCn1ncnc1)C
• InChI: InChI=1S/C16H28N6O2/c1-12(2)13-8-21(9-14(13)19-16(24)20(3)4)15(23)6-5-7-22-11-17-10-18-22/h10-14H,5-9H2,1-4H3,(H,19,24)/t13-,14+/m0/s1
• InChIKey: SJOKRMSARIFNFX-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-[4-(1H-1,2,4-triazol-1-yl)butanoyl]pyrrolidin-3-yl]urea
• IUPAC传统名: 1-[(3S,4R)-4-isopropyl-1-[4-(1,2,4-triazol-1-yl)butanoyl]pyrrolidin-3-yl]-3,3-dimethylurea
• 别名: N'-{(3S*,4R*)-4-isopropyl-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]pyrrolidin-3-yl}-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 14.940135
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.34680983
• LogD (pH = 7.4): -0.3465675
• Log P: -0.3465644
• 摩尔折射率: 103.2864 cm^3
• 极化性: 34.90914 Å^3
• 极化表面积: 83.36 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: 4
• 质子供体: 1
• Log P: 0.23
• LOG S: -3.16
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 6