(2R,3R)-3-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 644750
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: n1(nnc(c1)CO)[C@H]1[C@@H](C2(c3c1cccc3)CCNCC2)O
• Canonical SMILES: OCc1nnn(c1)[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C16H20N4O2/c21-10-11-9-20(19-18-11)14-12-3-1-2-4-13(12)16(15(14)22)5-7-17-8-6-16/h1-4,9,14-15,17,21-22H,5-8,10H2/t14-,15+/m1/s1
• InChIKey: URGWNVLSEIRRPM-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-[4-(hydroxymethyl)-1,2,3-triazol-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.523549
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.0665143
• LogD (pH = 7.4): -2.1333168
• Log P: 0.13117534
• 摩尔折射率: 93.2669 cm^3
• 极化性: 31.735205 Å^3
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.47
• LOG S: 0.02
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 2