(2R,3R)-3-(piperidin-1-yl)-1'-(1H-pyrazole-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 824628
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CCCCC1)O)CCN(C(=O)c1n[nH]cc1)CC2
• Canonical SMILES: O[C@H]1[C@H](N2CCCCC2)c2c(C31CCN(CC3)C(=O)c1n[nH]cc1)cccc2
• InChI: InChI=1S/C22H28N4O2/c27-20-19(25-12-4-1-5-13-25)16-6-2-3-7-17(16)22(20)9-14-26(15-10-22)21(28)18-8-11-23-24-18/h2-3,6-8,11,19-20,27H,1,4-5,9-10,12-15H2,(H,23,24)/t19-,20+/m1/s1
• InChIKey: SCFSRSJNEWIZSK-UXHICEINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.377617
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3792018
• LogD (pH = 7.4): -0.053283397
• Log P: 1.7147532
• 摩尔折射率: 109.3367 cm^3
• 极化性: 41.625927 Å^3
• 极化表面积: 72.46 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: 4
• 质子供体: 2
• Log P: 1.56
• LOG S: -3.31
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 2