2-{4-[(3aS,6aS)-3a-(hydroxymethyl)-octahydrocyclopenta[c]pyrrol-2-yl]-6-methylpyrimidin-2-yl}phenol

• ChemBase编号: 456753
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(nc(N2C[C@]3([C@@H](C2)CCC3)CO)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: OC[C@]12CCC[C@@H]2CN(C1)c1cc(C)nc(n1)c1ccccc1O
• InChI: InChI=1S/C19H23N3O2/c1-13-9-17(21-18(20-13)15-6-2-3-7-16(15)24)22-10-14-5-4-8-19(14,11-22)12-23/h2-3,6-7,9,14,23-24H,4-5,8,10-12H2,1H3/t14-,19+/m1/s1
• InChIKey: MQXZUMQMHDFDMD-KUHUBIRLSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3aS,6aS)-3a-(hydroxymethyl)-octahydrocyclopenta[c]pyrrol-2-yl]-6-methylpyrimidin-2-yl}phenol
• IUPAC传统名: 2-{4-[(3aS,6aS)-3a-(hydroxymethyl)-hexahydrocyclopenta[c]pyrrol-2-yl]-6-methylpyrimidin-2-yl}phenol
• 别名: 2-{4-[(3aS*,6aS*)-3a-(hydroxymethyl)hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-6-methylpyrimidin-2-yl}phenol

理论计算性质

Provided by Chembridge

• Log P: 2.89
• LOG S: -2.51
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2

JChem

• 摩尔折射率: 104.9037 cm^3
• 极化性: 36.212837 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 7.3470173
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.10189
• LogD (pH = 7.4): 3.0425894
• Log P: 3.2528627