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

• ChemBase编号: 688300
• 分子式: C16H26N4O2S2
• 平均质量: 370.53324
• 单一同位素质量: 370.14971809
• SMILES: N1(C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C)C(=O)CSc1nc(cs1)C
• Canonical SMILES: Cc1csc(n1)SCC(=O)N1C[C@H]([C@@H](C1)NC(=O)N(C)C)C(C)C
• InChI: InChI=1S/C16H26N4O2S2/c1-10(2)12-6-20(7-13(12)18-15(22)19(4)5)14(21)9-24-16-17-11(3)8-23-16/h8,10,12-13H,6-7,9H2,1-5H3,(H,18,22)/t12-,13+/m0/s1
• InChIKey: KXAZTTMNPQTJQJ-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.674106
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1776773
• LogD (pH = 7.4): 1.1777169
• Log P: 1.1777174
• 摩尔折射率: 97.9342 cm^3
• 极化性: 37.91538 Å^3
• 极化表面积: 65.54 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: 3
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.42
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5