3-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-N,N-dimethylpropane-1-sulfonamide

• ChemBase编号: 652311
• 分子式: C18H28N2O3S
• 平均质量: 352.49152
• 单一同位素质量: 352.18206377
• SMILES: S(=O)(=O)(N(C)C)CCCN1CCC2(c3c(CC2O)cccc3)CC1
• Canonical SMILES: OC1Cc2c(C31CCN(CC3)CCCS(=O)(=O)N(C)C)cccc2
• InChI: InChI=1S/C18H28N2O3S/c1-19(2)24(22,23)13-5-10-20-11-8-18(9-12-20)16-7-4-3-6-15(16)14-17(18)21/h3-4,6-7,17,21H,5,8-14H2,1-2H3
• InChIKey: UGUSUNMTRNLFEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-N,N-dimethylpropane-1-sulfonamide
• IUPAC传统名: 3-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-N,N-dimethylpropane-1-sulfonamide
• 别名: 3-(2-hydroxy-2,3-dihydro-1'H-spiro[indene-1,4'-piperidin]-1'-yl)-N,N-dimethyl-1-propanesulfonamide

理论计算性质

JChem

• Acid pKa: 14.476717
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3335001
• LogD (pH = 7.4): -0.5804578
• Log P: 0.53301686
• 摩尔折射率: 96.8838 cm^3
• 极化性: 38.26953 Å^3
• 极化表面积: 60.85 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: 1.7
• LOG S: -2.21
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4