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

• ChemBase编号: 711192
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CCCC1)O)CCN(Cc1[nH]nc(c1)C)CC2
• Canonical SMILES: Cc1n[nH]c(c1)CN1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N1CCCC1
• InChI: InChI=1S/C22H30N4O/c1-16-14-17(24-23-16)15-25-12-8-22(9-13-25)19-7-3-2-6-18(19)20(21(22)27)26-10-4-5-11-26/h2-3,6-7,14,20-21,27H,4-5,8-13,15H2,1H3,(H,23,24)/t20-,21+/m1/s1
• InChIKey: NGJPHJNLOVZUGK-RTWAWAEBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.826695
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.5632684
• LogD (pH = 7.4): -0.70666444
• Log P: 1.8558664
• 摩尔折射率: 109.2476 cm^3
• 极化性: 41.995403 Å^3
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.0
• LOG S: -2.58
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 3