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

• ChemBase编号: 728548
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: N1(c2cc(C3CC3)ncn2)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)c1ncnc(c1)C1CC1
• InChI: InChI=1S/C19H31N5O/c1-22-5-2-6-23(8-7-22)10-16-11-24(12-17(16)13-25)19-9-18(15-3-4-15)20-14-21-19/h9,14-17,25H,2-8,10-13H2,1H3/t16-,17-/m1/s1
• InChIKey: KXTMYDREMJCVAN-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417404
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.3027897
• LogD (pH = 7.4): -1.486397
• Log P: 0.62472844
• 摩尔折射率: 102.2414 cm^3
• 极化性: 38.704235 Å^3
• 极化表面积: 55.73 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: 0.15
• LOG S: -0.84
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5