3,3-dimethyl-1-[(3S,4R)-1-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}-4-(propan-2-yl)pyrrolidin-3-yl]urea

• ChemBase编号: 862215
• 分子式: C15H25N5O2S2
• 平均质量: 371.5213
• 单一同位素质量: 371.14496707
• SMILES: N1(C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C)C(=O)CSc1sc(nn1)C
• Canonical SMILES: Cc1nnc(s1)SCC(=O)N1C[C@H]([C@@H](C1)NC(=O)N(C)C)C(C)C
• InChI: InChI=1S/C15H25N5O2S2/c1-9(2)11-6-20(7-12(11)16-14(22)19(4)5)13(21)8-23-15-18-17-10(3)24-15/h9,11-12H,6-8H2,1-5H3,(H,16,22)/t11-,12+/m0/s1
• InChIKey: LSIRBEPPOCCMJR-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-[(3S,4R)-1-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}-4-(propan-2-yl)pyrrolidin-3-yl]urea
• IUPAC传统名: 1-[(3S,4R)-4-isopropyl-1-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}pyrrolidin-3-yl]-3,3-dimethylurea
• 别名: N'-((3S*,4R*)-4-isopropyl-1-{[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetyl}pyrrolidin-3-yl)-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 14.381027
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.28566286
• LogD (pH = 7.4): 0.2856652
• Log P: 0.28566527
• 摩尔折射率: 97.9062 cm^3
• 极化性: 37.096962 Å^3
• 极化表面积: 78.43 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: 4
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.69
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5