3-[(dimethylamino)methyl]-1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]pyrrolidin-3-ol

• ChemBase编号: 648350
• 分子式: C16H26N4O2S
• 平均质量: 338.46824
• 单一同位素质量: 338.17764709
• SMILES: c1(C(=O)N2CC(CC2)(CN(C)C)O)sc(nc1)CN1CCCC1
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)c1cnc(s1)CN1CCCC1)C
• InChI: InChI=1S/C16H26N4O2S/c1-18(2)11-16(22)5-8-20(12-16)15(21)13-9-17-14(23-13)10-19-6-3-4-7-19/h9,22H,3-8,10-12H2,1-2H3
• InChIKey: YMMXIERAJYKHKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]pyrrolidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]pyrrolidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-{[2-(1-pyrrolidinylmethyl)-1,3-thiazol-5-yl]carbonyl}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.982674
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.5651894
• LogD (pH = 7.4): -1.9678004
• Log P: -0.31665578
• 摩尔折射率: 92.1006 cm^3
• 极化性: 35.3031 Å^3
• 极化表面积: 59.91 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: -1.04
• LOG S: -2.09
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 5