3,3-dimethyl-1-[(3S,4R)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-4-(propan-2-yl)pyrrolidin-3-yl]urea

• ChemBase编号: 708874
• 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)CCc1nc([nH]n1)C
• Canonical SMILES: Cc1[nH]nc(n1)CCC(=O)N1C[C@H]([C@@H](C1)NC(=O)N(C)C)C(C)C
• InChI: InChI=1S/C16H28N6O2/c1-10(2)12-8-22(9-13(12)18-16(24)21(4)5)15(23)7-6-14-17-11(3)19-20-14/h10,12-13H,6-9H2,1-5H3,(H,18,24)(H,17,19,20)/t12-,13+/m0/s1
• InChIKey: XZRHVINYRSYSNE-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-[(3S,4R)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-4-(propan-2-yl)pyrrolidin-3-yl]urea
• IUPAC传统名: 1-[(3S,4R)-4-isopropyl-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]pyrrolidin-3-yl]-3,3-dimethylurea
• 别名: N'-{(3S*,4R*)-4-isopropyl-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-3-pyrrolidinyl}-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 9.131255
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.28024417
• LogD (pH = 7.4): 0.27327016
• Log P: 0.28104195
• 摩尔折射率: 92.4898 cm^3
• 极化性: 34.832325 Å^3
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.39
• LOG S: -1.99
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 5