3-(3-chloro-1,2-oxazol-5-yl)-1-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}propan-1-one

• ChemBase编号: 846764
• 分子式: C19H21ClN2O3
• 平均质量: 360.83464
• 单一同位素质量: 360.12407022
• SMILES: C12(c3c(CC1O)cccc3)CCN(C(=O)CCc1cc(no1)Cl)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)C(O)Cc1c2cccc1)CCc1onc(c1)Cl
• InChI: InChI=1S/C19H21ClN2O3/c20-17-12-14(25-21-17)5-6-18(24)22-9-7-19(8-10-22)15-4-2-1-3-13(15)11-16(19)23/h1-4,12,16,23H,5-11H2
• InChIKey: HQLGKKIUEVPWKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1,2-oxazol-5-yl)-1-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}propan-1-one
• IUPAC传统名: 3-(3-chloro-1,2-oxazol-5-yl)-1-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}propan-1-one
• 别名: 1'-[3-(3-chloro-5-isoxazolyl)propanoyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 14.484297
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0389538
• LogD (pH = 7.4): 2.038954
• Log P: 2.038954
• 摩尔折射率: 96.937 cm^3
• 极化性: 36.607067 Å^3
• 极化表面积: 66.57 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: 1
• Log P: 2.3
• LOG S: -3.79
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 3