[(3R,4R)-1-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 626196
• 分子式: C16H27N5O2S
• 平均质量: 353.48288
• 单一同位素质量: 353.18854613
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCN(CC2)C)c(nc(s1)N)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)c1sc(nc1C)N
• InChI: InChI=1S/C16H27N5O2S/c1-11-14(24-16(17)18-11)15(23)21-8-12(13(9-21)10-22)7-20-5-3-19(2)4-6-20/h12-13,22H,3-10H2,1-2H3,(H2,17,18)/t12-,13-/m1/s1
• InChIKey: ACGWHGAEDDRMLF-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-[(2-amino-4-methyl-1,3-thiazol-5-yl)carbonyl]-4-[(4-methyl-1-piperazinyl)methyl]-3-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.273937
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.916154
• LogD (pH = 7.4): -2.159179
• Log P: -1.0494698
• 摩尔折射率: 96.6084 cm^3
• 极化性: 36.369167 Å^3
• 极化表面积: 85.93 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: 5
• 质子供体: 2
• Log P: -2.66
• LOG S: -0.82
• 极化表面积: 85.93 Å^2
• 可自由旋转的化学键: 4