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

• ChemBase编号: 414029
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: n1(nnc(c1)c1cnccc1)[C@H]1[C@@H](C2(c3c1cccc3)CCNCC2)O
• Canonical SMILES: O[C@H]1[C@H](n2nnc(c2)c2cccnc2)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C20H21N5O/c26-19-18(25-13-17(23-24-25)14-4-3-9-22-12-14)15-5-1-2-6-16(15)20(19)7-10-21-11-8-20/h1-6,9,12-13,18-19,21,26H,7-8,10-11H2/t18-,19+/m1/s1
• InChIKey: CEDUMMVQPBKPSC-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-[4-(pyridin-3-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-(pyridin-3-yl)-1,2,3-triazol-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-[4-(3-pyridinyl)-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: 13.765501
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5795996
• LogD (pH = 7.4): -0.63227683
• Log P: 1.6324565
• 摩尔折射率: 109.5805 cm^3
• 极化性: 39.335503 Å^3
• 极化表面积: 75.86 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: 2
• Log P: 1.18
• LOG S: -1.73
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 2