1'-{[2-methanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}spiro[indene-1,4'-piperidine]

• ChemBase编号: 594692
• 分子式: C23H29N3O3S
• 平均质量: 427.55966
• 单一同位素质量: 427.1929628
• SMILES: c1(n(c(cn1)CN1CCC2(C=Cc3c2cccc3)CC1)CC1OCCC1)S(=O)(=O)C
• Canonical SMILES: CS(=O)(=O)c1ncc(n1CC1CCCO1)CN1CCC2(CC1)C=Cc1c2cccc1
• InChI: InChI=1S/C23H29N3O3S/c1-30(27,28)22-24-15-19(26(22)17-20-6-4-14-29-20)16-25-12-10-23(11-13-25)9-8-18-5-2-3-7-21(18)23/h2-3,5,7-9,15,20H,4,6,10-14,16-17H2,1H3
• InChIKey: JLBINFOEPBUVRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{[2-methanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}spiro[indene-1,4'-piperidine]
• IUPAC传统名: 1'-{[2-methanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl}spiro[indene-1,4'-piperidine]
• 别名: 1'-{[2-(methylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}spiro[indene-1,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 19.310139
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5040683
• LogD (pH = 7.4): 2.2020118
• Log P: 2.2247074
• 摩尔折射率: 119.6776 cm^3
• 极化性: 46.452778 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.5
• LOG S: -2.21
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4