7-[(3-methylphenyl)methyl]-2-(thian-4-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 647438
• 分子式: C21H30N2OS
• 平均质量: 358.5407
• 单一同位素质量: 358.20788459
• SMILES: C12(C(=O)N(Cc3cc(ccc3)C)CCC2)CN(CC1)C1CCSCC1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1=O)CCN(C2)C1CCSCC1
• InChI: InChI=1S/C21H30N2OS/c1-17-4-2-5-18(14-17)15-22-10-3-8-21(20(22)24)9-11-23(16-21)19-6-12-25-13-7-19/h2,4-5,14,19H,3,6-13,15-16H2,1H3
• InChIKey: MZGOZXQCSSJFEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3-methylphenyl)methyl]-2-(thian-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(3-methylphenyl)methyl]-2-(thian-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(3-methylbenzyl)-2-(tetrahydro-2H-thiopyran-4-yl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.25817397
• LogD (pH = 7.4): 0.20236064
• Log P: 3.2326334
• 摩尔折射率: 106.7079 cm^3
• 极化性: 41.49285 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.78
• LOG S: -3.78
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3