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

• ChemBase编号: 381915
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CCCC1)O)CCN(Cc1cn(nc1)CC)CC2
• Canonical SMILES: CCn1ncc(c1)CN1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N1CCCC1
• InChI: InChI=1S/C23H32N4O/c1-2-27-17-18(15-24-27)16-25-13-9-23(10-14-25)20-8-4-3-7-19(20)21(22(23)28)26-11-5-6-12-26/h3-4,7-8,15,17,21-22,28H,2,5-6,9-14,16H2,1H3/t21-,22+/m1/s1
• InChIKey: YYVVDMDDKVQGSB-YADHBBJMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.905011
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.512066
• LogD (pH = 7.4): -0.5524123
• Log P: 2.284979
• 摩尔折射率: 124.7432 cm^3
• 极化性: 43.838013 Å^3
• 极化表面积: 44.53 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: 1
• Log P: 2.28
• LOG S: -2.91
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 4