1-[(3S,4R)-1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea

• ChemBase编号: 663239
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: N1(C(=O)c2oc(cc2)Cn2cncc2)C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NC(=O)N(C)C)C(=O)c1ccc(o1)Cn1ccnc1)C
• InChI: InChI=1S/C19H27N5O3/c1-13(2)15-10-24(11-16(15)21-19(26)22(3)4)18(25)17-6-5-14(27-17)9-23-8-7-20-12-23/h5-8,12-13,15-16H,9-11H2,1-4H3,(H,21,26)/t15-,16+/m0/s1
• InChIKey: XFVMGISGZQINSR-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea
• IUPAC传统名: 1-[(3S,4R)-1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-4-isopropylpyrrolidin-3-yl]-3,3-dimethylurea
• 别名: N'-{(3S*,4R*)-1-[5-(1H-imidazol-1-ylmethyl)-2-furoyl]-4-isopropyl-3-pyrrolidinyl}-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 14.625408
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.15022828
• LogD (pH = 7.4): 0.31435674
• Log P: 0.37594774
• 摩尔折射率: 101.6586 cm^3
• 极化性: 38.29014 Å^3
• 极化表面积: 83.61 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: 0.7
• LOG S: -2.52
• 极化表面积: 83.61 Å^2
• 可自由旋转的化学键: 5