1-{[(3R,4R)-1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol

• ChemBase编号: 362720
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: n1c(N2C[C@H]([C@H](C2)CO)CN2CCC(CC2)O)ncc(c1N(C)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)O)c1ncc(c(n1)N(C)C)C
• InChI: InChI=1S/C18H31N5O2/c1-13-8-19-18(20-17(13)21(2)3)23-10-14(15(11-23)12-24)9-22-6-4-16(25)5-7-22/h8,14-16,24-25H,4-7,9-12H2,1-3H3/t14-,15-/m1/s1
• InChIKey: VAHFSGZXYGXHPX-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(3R,4R)-1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol
• IUPAC传统名: 1-{[(3R,4R)-1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol
• 别名: 1-{[(3R*,4R*)-1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.98117
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.5678103
• LogD (pH = 7.4): -1.0109203
• Log P: 0.42479357
• 摩尔折射率: 102.4753 cm^3
• 极化性: 37.838512 Å^3
• 极化表面积: 75.96 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: 2
• Log P: 0.82
• LOG S: -1.44
• 极化表面积: 75.96 Å^2
• 可自由旋转的化学键: 5