(2R,3R)-1'-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 519578
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: C12(c3c([C@H]([C@@H]1O)OC)cccc3)CCN(Cc1n[nH]c(c1)C(C)(C)C)CC2
• Canonical SMILES: CO[C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C22H31N3O2/c1-21(2,3)18-13-15(23-24-18)14-25-11-9-22(10-12-25)17-8-6-5-7-16(17)19(27-4)20(22)26/h5-8,13,19-20,26H,9-12,14H2,1-4H3,(H,23,24)/t19-,20+/m1/s1
• InChIKey: JBYYUWWJWHQHGW-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-1'-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-1'-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-1'-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.369496
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0697253
• LogD (pH = 7.4): 2.6204512
• Log P: 2.879607
• 摩尔折射率: 108.2832 cm^3
• 极化性: 41.882492 Å^3
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.18
• LOG S: -2.75
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 4