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

• ChemBase编号: 457420
• 分子式: C15H27N5O2
• 平均质量: 309.40718
• 单一同位素质量: 309.21647513
• SMILES: C(=O)(N[C@H]1[C@@H](CN(C1)Cc1nnc(o1)CC)C(C)C)N(C)C
• Canonical SMILES: CCc1nnc(o1)CN1C[C@H]([C@@H](C1)NC(=O)N(C)C)C(C)C
• InChI: InChI=1S/C15H27N5O2/c1-6-13-17-18-14(22-13)9-20-7-11(10(2)3)12(8-20)16-15(21)19(4)5/h10-12H,6-9H2,1-5H3,(H,16,21)/t11-,12+/m0/s1
• InChIKey: ZUIGJNDNTJVWAO-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-1-[(5-ethyl-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-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-isopropylpyrrolidin-3-yl]-3,3-dimethylurea
• 别名: N'-{(3S*,4R*)-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-isopropyl-3-pyrrolidinyl}-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 14.786181
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2903254
• LogD (pH = 7.4): -0.022976212
• Log P: 0.08763192
• 摩尔折射率: 85.9172 cm^3
• 极化性: 32.473724 Å^3
• 极化表面积: 74.5 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: 1.77
• LOG S: -2.97
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 5