7-{[4-(propan-2-yl)phenyl]methyl}-2-(thian-4-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 689378
• 分子式: C23H34N2OS
• 平均质量: 386.59386
• 单一同位素质量: 386.23918472
• SMILES: C12(C(=O)N(Cc3ccc(cc3)C(C)C)CCC2)CN(CC1)C1CCSCC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C1CCSCC1)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C23H34N2OS/c1-18(2)20-6-4-19(5-7-20)16-24-12-3-10-23(22(24)26)11-13-25(17-23)21-8-14-27-15-9-21/h4-7,18,21H,3,8-17H2,1-2H3
• InChIKey: FTEZBKWVDCQUJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[4-(propan-2-yl)phenyl]methyl}-2-(thian-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(4-isopropylphenyl)methyl]-2-(thian-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(4-isopropylbenzyl)-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): 0.47329402
• LogD (pH = 7.4): 0.9306461
• Log P: 3.964221
• 摩尔折射率: 115.8575 cm^3
• 极化性: 45.180386 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.71
• LOG S: -4.58
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3