(2R,3R)-3-[4-(pyrimidin-5-yl)-1H-1,2,3-triazol-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 706061
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: n1(nnc(c1)c1cncnc1)[C@H]1[C@@H](C2(c3c1cccc3)CCNCC2)O
• Canonical SMILES: O[C@H]1[C@H](n2nnc(c2)c2cncnc2)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C19H20N6O/c26-18-17(25-11-16(23-24-25)13-9-21-12-22-10-13)14-3-1-2-4-15(14)19(18)5-7-20-8-6-19/h1-4,9-12,17-18,20,26H,5-8H2/t17-,18+/m1/s1
• InChIKey: XGWQJXAHNMDYTI-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-[4-(pyrimidin-5-yl)-1H-1,2,3-triazol-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-[4-(pyrimidin-5-yl)-1,2,3-triazol-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-[4-(5-pyrimidinyl)-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: 13.764936
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2710805
• LogD (pH = 7.4): -1.3379154
• Log P: 0.9266186
• 摩尔折射率: 108.4017 cm^3
• 极化性: 38.440975 Å^3
• 极化表面积: 88.75 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: 6
• 质子供体: 2
• Log P: 0.12
• LOG S: -2.15
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 2