[(3R,4R)-1-(4,6-dimethylpyrimidin-2-yl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 517042
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: c1(N2C[C@H]([C@H](C2)CO)CN2CCN(CCC2)C)nc(cc(n1)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)c1nc(C)cc(n1)C
• InChI: InChI=1S/C18H31N5O/c1-14-9-15(2)20-18(19-14)23-11-16(17(12-23)13-24)10-22-6-4-5-21(3)7-8-22/h9,16-17,24H,4-8,10-13H2,1-3H3/t16-,17-/m1/s1
• InChIKey: XPXSBKKMSKPXOX-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(4,6-dimethylpyrimidin-2-yl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(4,6-dimethylpyrimidin-2-yl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-(4,6-dimethylpyrimidin-2-yl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417328
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.6445427
• LogD (pH = 7.4): -1.9916775
• Log P: 0.060630865
• 摩尔折射率: 99.0662 cm^3
• 极化性: 37.51863 Å^3
• 极化表面积: 55.73 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: 1.08
• LOG S: -1.55
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4