1-[(3S,4R)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea

• ChemBase编号: 569468
• 分子式: C21H35N5O
• 平均质量: 373.5355
• 单一同位素质量: 373.28416077
• SMILES: C(=O)(N[C@H]1[C@@H](CN(C1)Cc1cnc(nc1)C1CCCCC1)C(C)C)N(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NC(=O)N(C)C)Cc1cnc(nc1)C1CCCCC1)C
• InChI: InChI=1S/C21H35N5O/c1-15(2)18-13-26(14-19(18)24-21(27)25(3)4)12-16-10-22-20(23-11-16)17-8-6-5-7-9-17/h10-11,15,17-19H,5-9,12-14H2,1-4H3,(H,24,27)/t18-,19+/m0/s1
• InChIKey: ZFJBENYYVHAGSW-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea
• IUPAC传统名: 1-[(3S,4R)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-isopropylpyrrolidin-3-yl]-3,3-dimethylurea
• 别名: N'-{(3S*,4R*)-1-[(2-cyclohexyl-5-pyrimidinyl)methyl]-4-isopropyl-3-pyrrolidinyl}-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 14.820255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.721987
• LogD (pH = 7.4): 2.4337497
• Log P: 2.9115906
• 摩尔折射率: 109.0879 cm^3
• 极化性: 42.177193 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: 2.65
• LOG S: -4.19
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5