[(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-(5-methyl-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]methanol

• ChemBase编号: 795554
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c1(nc2c(o1)ccc(c2)C)N1C[C@H]([C@H](C1)CO)CN1CCN(CC1)CC
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)CC)c1nc2c(o1)ccc(c2)C
• InChI: InChI=1S/C20H30N4O2/c1-3-22-6-8-23(9-7-22)11-16-12-24(13-17(16)14-25)20-21-18-10-15(2)4-5-19(18)26-20/h4-5,10,16-17,25H,3,6-9,11-14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: NXAIHWQHHBEFBV-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-(5-methyl-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-(5-methyl-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-[(4-ethylpiperazin-1-yl)methyl]-1-(5-methyl-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417303
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0353465
• LogD (pH = 7.4): 0.70752
• Log P: 1.883754
• 摩尔折射率: 104.3357 cm^3
• 极化性: 41.038795 Å^3
• 极化表面积: 55.98 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: 1.38
• LOG S: -1.98
• 极化表面积: 55.98 Å^2
• 可自由旋转的化学键: 5