3,3-dimethyl-1-[(3S,4R)-4-(propan-2-yl)-1-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}pyrrolidin-3-yl]urea

• ChemBase编号: 854967
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: C(=O)(N[C@H]1[C@@H](CN(C1)Cc1c(Cn2nccc2)cccc1)C(C)C)N(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NC(=O)N(C)C)Cc1ccccc1Cn1cccn1)C
• InChI: InChI=1S/C21H31N5O/c1-16(2)19-14-25(15-20(19)23-21(27)24(3)4)12-17-8-5-6-9-18(17)13-26-11-7-10-22-26/h5-11,16,19-20H,12-15H2,1-4H3,(H,23,27)/t19-,20+/m0/s1
• InChIKey: GGQJNNUCUSEIMD-VQTJNVASSA-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-(1H-pyrazol-1-ylmethyl)phenyl]methyl}pyrrolidin-3-yl]urea
• IUPAC传统名: 1-[(3S,4R)-4-isopropyl-1-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}pyrrolidin-3-yl]-3,3-dimethylurea
• 别名: N'-{(3S*,4R*)-4-isopropyl-1-[2-(1H-pyrazol-1-ylmethyl)benzyl]pyrrolidin-3-yl}-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 15.179656
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.73268336
• LogD (pH = 7.4): 0.9388137
• Log P: 2.3617582
• 摩尔折射率: 120.113 cm^3
• 极化性: 41.886555 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: 2.59
• LOG S: -4.11
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6