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

• ChemBase编号: 402325
• 分子式: C15H25N5O2S
• 平均质量: 339.4563
• 单一同位素质量: 339.17289607
• SMILES: c1(C(=O)N2C[C@H]([C@H](NC(=O)N(C)C)C2)C(C)C)c(nns1)CC
• Canonical SMILES: CCc1nnsc1C(=O)N1C[C@H]([C@@H](C1)NC(=O)N(C)C)C(C)C
• InChI: InChI=1S/C15H25N5O2S/c1-6-11-13(23-18-17-11)14(21)20-7-10(9(2)3)12(8-20)16-15(22)19(4)5/h9-10,12H,6-8H2,1-5H3,(H,16,22)/t10-,12+/m0/s1
• InChIKey: LMDXUSIXNIGUPM-CMPLNLGQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.431752
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1191036
• LogD (pH = 7.4): 1.1191038
• Log P: 1.1191039
• 摩尔折射率: 90.2266 cm^3
• 极化性: 33.83633 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.57
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4