3-{5-[2-(diethylamino)ethyl]-1,3,4-thiadiazol-2-yl}-1-[(1R,2S)-2-(methoxymethyl)cyclopentyl]urea

• ChemBase编号: 718570
• 分子式: C16H29N5O2S
• 平均质量: 355.49876
• 单一同位素质量: 355.20419619
• SMILES: c1(sc(nn1)CCN(CC)CC)NC(=O)N[C@H]1[C@@H](COC)CCC1
• Canonical SMILES: COC[C@H]1CCC[C@H]1NC(=O)Nc1nnc(s1)CCN(CC)CC
• InChI: InChI=1S/C16H29N5O2S/c1-4-21(5-2)10-9-14-19-20-16(24-14)18-15(22)17-13-8-6-7-12(13)11-23-3/h12-13H,4-11H2,1-3H3,(H2,17,18,20,22)/t12-,13-/m1/s1
• InChIKey: XHWFNNBAOPHHPI-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(diethylamino)ethyl]-1,3,4-thiadiazol-2-yl}-1-[(1R,2S)-2-(methoxymethyl)cyclopentyl]urea
• IUPAC传统名: 3-{5-[2-(diethylamino)ethyl]-1,3,4-thiadiazol-2-yl}-1-[(1R,2S)-2-(methoxymethyl)cyclopentyl]urea
• 别名: N-{5-[2-(diethylamino)ethyl]-1,3,4-thiadiazol-2-yl}-N'-[cis-2-(methoxymethyl)cyclopentyl]urea

理论计算性质

JChem

• Acid pKa: 10.335849
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2654829
• LogD (pH = 7.4): 0.5026178
• Log P: 1.3876418
• 摩尔折射率: 98.8311 cm^3
• 极化性: 36.827778 Å^3
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.48
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 9