1'-(1,4-dithiepan-6-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 664656
• 分子式: C18H25NOS2
• 平均质量: 335.5272
• 单一同位素质量: 335.13775643
• SMILES: C12(c3c(CC1O)cccc3)CCN(C1CSCCSC1)CC2
• Canonical SMILES: OC1Cc2c(C31CCN(CC3)C1CSCCSC1)cccc2
• InChI: InChI=1S/C18H25NOS2/c20-17-11-14-3-1-2-4-16(14)18(17)5-7-19(8-6-18)15-12-21-9-10-22-13-15/h1-4,15,17,20H,5-13H2
• InChIKey: PKGUCHNQSKEKPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(1,4-dithiepan-6-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: 1'-(1,4-dithiepan-6-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: 1'-(1,4-dithiepan-6-yl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 14.476718
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.763603
• LogD (pH = 7.4): 0.7128209
• Log P: 2.5338998
• 摩尔折射率: 98.3627 cm^3
• 极化性: 38.35857 Å^3
• 极化表面积: 23.47 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: 2
• 质子供体: 1
• Log P: 2.61
• LOG S: -2.87
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 1