1-[(3S,4R)-1-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea

• ChemBase编号: 841881
• 分子式: C19H30N6O2
• 平均质量: 374.4805
• 单一同位素质量: 374.24302423
• SMILES: c1(c2n(c(cc2)C)C)nnc(o1)CN1C[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)Cc1nnc(o1)c1ccc(n1C)C)C
• InChI: InChI=1S/C19H30N6O2/c1-12(2)14-9-25(10-15(14)20-19(26)23(4)5)11-17-21-22-18(27-17)16-8-7-13(3)24(16)6/h7-8,12,14-15H,9-11H2,1-6H3,(H,20,26)/t14-,15+/m0/s1
• InChIKey: MSZJXKOCGVXUGZ-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.848158
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1026044
• LogD (pH = 7.4): 0.4505976
• Log P: 0.7119242
• 摩尔折射率: 116.6339 cm^3
• 极化性: 40.355587 Å^3
• 极化表面积: 79.43 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: 5
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.89
• 极化表面积: 79.43 Å^2
• 可自由旋转的化学键: 5