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

• ChemBase编号: 536041
• 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(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)c1oc2c(n1)cc(cc2)C
• InChI: InChI=1S/C20H30N4O2/c1-15-4-5-19-18(10-15)21-20(26-19)24-12-16(17(13-24)14-25)11-23-7-3-6-22(2)8-9-23/h4-5,10,16-17,25H,3,6-9,11-14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: QORSOULGYUEUDG-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(5-methyl-1,3-benzoxazol-2-yl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(5-methyl-1,3-benzoxazol-2-yl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-(5-methyl-1,3-benzoxazol-2-yl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]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): -1.9780514
• LogD (pH = 7.4): -0.37559518
• Log P: 1.5869058
• 摩尔折射率: 104.4525 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.65
• LOG S: -2.22
• 极化表面积: 55.98 Å^2
• 可自由旋转的化学键: 4