9-(2-{[(3,5-dimethylphenyl)methyl]sulfanyl}acetyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 617823
• 分子式: C20H29N3O2S
• 平均质量: 375.52816
• 单一同位素质量: 375.19804818
• SMILES: C12(C(=O)NCCN1C)CCN(C(=O)CSCc1cc(cc(c1)C)C)CC2
• Canonical SMILES: CN1CCNC(=O)C21CCN(CC2)C(=O)CSCc1cc(C)cc(c1)C
• InChI: InChI=1S/C20H29N3O2S/c1-15-10-16(2)12-17(11-15)13-26-14-18(24)23-7-4-20(5-8-23)19(25)21-6-9-22(20)3/h10-12H,4-9,13-14H2,1-3H3,(H,21,25)
• InChIKey: SYLRHIXOHOTFQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-{[(3,5-dimethylphenyl)methyl]sulfanyl}acetyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-(2-{[(3,5-dimethylphenyl)methyl]sulfanyl}acetyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-{[(3,5-dimethylbenzyl)thio]acetyl}-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 14.133646
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.38214692
• LogD (pH = 7.4): 1.5680478
• Log P: 1.6563214
• 摩尔折射率: 107.8091 cm^3
• 极化性: 41.50498 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.84
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4