1-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethan-1-one

• ChemBase编号: 384313
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: C12(c3c(CC1O)cccc3)CCN(C(=O)CSc1oc(nn1)C)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)C(O)Cc1c2cccc1)CSc1nnc(o1)C
• InChI: InChI=1S/C18H21N3O3S/c1-12-19-20-17(24-12)25-11-16(23)21-8-6-18(7-9-21)14-5-3-2-4-13(14)10-15(18)22/h2-5,15,22H,6-11H2,1H3
• InChIKey: DVFWDFLYVHCEJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
• 别名: 1'-{[(5-methyl-1,3,4-oxadiazol-2-yl)thio]acetyl}-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 14.484271
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.58739704
• LogD (pH = 7.4): 0.58739704
• Log P: 0.5873971
• 摩尔折射率: 97.5195 cm^3
• 极化性: 36.78324 Å^3
• 极化表面积: 79.46 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: 5
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.12
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 3