1-[(3S,4R)-1-{[5-(2-cyanophenyl)furan-2-yl]methyl}-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea

• ChemBase编号: 458079
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C(=O)(N[C@H]1[C@@H](CN(C1)Cc1oc(cc1)c1c(C#N)cccc1)C(C)C)N(C)C
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)CN1C[C@H]([C@@H](C1)NC(=O)N(C)C)C(C)C
• InChI: InChI=1S/C22H28N4O2/c1-15(2)19-13-26(14-20(19)24-22(27)25(3)4)12-17-9-10-21(28-17)18-8-6-5-7-16(18)11-23/h5-10,15,19-20H,12-14H2,1-4H3,(H,24,27)/t19-,20+/m0/s1
• InChIKey: HQOZRXZGEBWALA-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.798319
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.23170677
• LogD (pH = 7.4): 1.5078529
• Log P: 2.6929946
• 摩尔折射率: 109.7232 cm^3
• 极化性: 43.382977 Å^3
• 极化表面积: 72.51 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: 3.18
• LOG S: -4.96
• 极化表面积: 72.51 Å^2
• 可自由旋转的化学键: 5