3,3-dimethyl-1-[(3S,4R)-4-(propan-2-yl)-1-[(1-propyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl]urea

• ChemBase编号: 862796
• 分子式: C17H31N5O
• 平均质量: 321.46094
• 单一同位素质量: 321.25286064
• SMILES: C(=O)(N[C@H]1[C@@H](CN(Cc2n(ccn2)CCC)C1)C(C)C)N(C)C
• Canonical SMILES: CCCn1ccnc1CN1C[C@H]([C@@H](C1)NC(=O)N(C)C)C(C)C
• InChI: InChI=1S/C17H31N5O/c1-6-8-22-9-7-18-16(22)12-21-10-14(13(2)3)15(11-21)19-17(23)20(4)5/h7,9,13-15H,6,8,10-12H2,1-5H3,(H,19,23)/t14-,15+/m0/s1
• InChIKey: SKYFWQPXJSGCIM-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.400657
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.24834518
• LogD (pH = 7.4): 1.0884527
• Log P: 1.267128
• 摩尔折射率: 93.0481 cm^3
• 极化性: 35.983364 Å^3
• 极化表面积: 53.4 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: 3
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.59
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6