3,3-dimethyl-1-[(3S,4R)-1-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-4-(propan-2-yl)pyrrolidin-3-yl]urea

• ChemBase编号: 469949
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: C(=O)(N[C@H]1[C@@H](CN(C1)Cc1cnc(nc1)c1cc(ccc1)C)C(C)C)N(C)C
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CN1C[C@H]([C@@H](C1)NC(=O)N(C)C)C(C)C
• InChI: InChI=1S/C22H31N5O/c1-15(2)19-13-27(14-20(19)25-22(28)26(4)5)12-17-10-23-21(24-11-17)18-8-6-7-16(3)9-18/h6-11,15,19-20H,12-14H2,1-5H3,(H,25,28)/t19-,20+/m0/s1
• InChIKey: QFCMGJXRZQJSOJ-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.093839
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.76160777
• LogD (pH = 7.4): 2.5416877
• Log P: 3.2788224
• 摩尔折射率: 123.7136 cm^3
• 极化性: 43.984215 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 3.42
• LOG S: -4.9
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5