[(3R,4R)-1-(dimethyl-1,3-oxazole-4-carbonyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 828102
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCN(CC2)C)nc(oc1C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)c1nc(oc1C)C
• InChI: InChI=1S/C17H28N4O3/c1-12-16(18-13(2)24-12)17(23)21-9-14(15(10-21)11-22)8-20-6-4-19(3)5-7-20/h14-15,22H,4-11H2,1-3H3/t14-,15-/m1/s1
• InChIKey: OQCCAPDXLJFLIN-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417322
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.0180945
• LogD (pH = 7.4): -2.2590587
• Log P: -1.1770285
• 摩尔折射率: 92.7785 cm^3
• 极化性: 35.19055 Å^3
• 极化表面积: 73.05 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: 6
• 质子供体: 1
• Log P: -3.23
• LOG S: -0.2
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 4