1'-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 788560
• 分子式: C20H21NO4S
• 平均质量: 371.45004
• 单一同位素质量: 371.11912916
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1CCC2(c3c(CC2O)cccc3)CC1
• Canonical SMILES: OC1Cc2c(C31CCN(CC3)C(=O)c1scc3c1OCCO3)cccc2
• InChI: InChI=1S/C20H21NO4S/c22-16-11-13-3-1-2-4-14(13)20(16)5-7-21(8-6-20)19(23)18-17-15(12-26-18)24-9-10-25-17/h1-4,12,16,22H,5-11H2
• InChIKey: USSQLUUIHFFRPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: 1'-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: 1'-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 14.484296
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0873728
• LogD (pH = 7.4): 2.0873728
• Log P: 2.0873728
• 摩尔折射率: 98.7923 cm^3
• 极化性: 37.73553 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.33
• LOG S: -4.75
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 1