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

• ChemBase编号: 428090
• 分子式: C23H33N5O
• 平均质量: 395.54102
• 单一同位素质量: 395.2685107
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C)Cc1cnc(nc1)c1ccccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)Cc1cnc(nc1)c1ccccc1
• InChI: InChI=1S/C23H33N5O/c1-26-8-5-9-27(11-10-26)15-21-16-28(17-22(21)18-29)14-19-12-24-23(25-13-19)20-6-3-2-4-7-20/h2-4,6-7,12-13,21-22,29H,5,8-11,14-18H2,1H3/t21-,22-/m1/s1
• InChIKey: XDJPQDQRIXQQPX-FGZHOGPDSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(2-phenylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(2-phenylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4S*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(2-phenylpyrimidin-5-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.830237
• LogD (pH = 7.4): -1.7404445
• Log P: 1.3376064
• 摩尔折射率: 129.4624 cm^3
• 极化性: 46.52103 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.93
• LOG S: -1.87
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 6