1-[(3S,4R)-1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea

• ChemBase编号: 501017
• 分子式: C18H33N5O
• 平均质量: 335.48752
• 单一同位素质量: 335.2685107
• SMILES: C(=O)(N[C@H]1[C@@H](CN(C1)Cc1nc([nH]c1)CCCC)C(C)C)N(C)C
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1C[C@H]([C@@H](C1)NC(=O)N(C)C)C(C)C
• InChI: InChI=1S/C18H33N5O/c1-6-7-8-17-19-9-14(20-17)10-23-11-15(13(2)3)16(12-23)21-18(24)22(4)5/h9,13,15-16H,6-8,10-12H2,1-5H3,(H,19,20)(H,21,24)/t15-,16+/m0/s1
• InChIKey: XFJHEZVPYSLOFR-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea
• IUPAC传统名: 1-[(3S,4R)-1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-isopropylpyrrolidin-3-yl]-3,3-dimethylurea
• 别名: N'-{(3S*,4R*)-1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-isopropylpyrrolidin-3-yl}-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 13.282132
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.00972895
• LogD (pH = 7.4): 1.5371375
• Log P: 1.885165
• 摩尔折射率: 97.2992 cm^3
• 极化性: 37.826675 Å^3
• 极化表面积: 64.26 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: 3
• 质子供体: 2
• Log P: 1.86
• LOG S: -3.23
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 7