8-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 772031
• 分子式: C21H27N3OS
• 平均质量: 369.52358
• 单一同位素质量: 369.1874835
• SMILES: C1(=O)N(C2(CC1c1ccccc1)CCN(Cc1nc(sc1)CC)CC2)C
• Canonical SMILES: CCc1scc(n1)CN1CCC2(CC1)CC(C(=O)N2C)c1ccccc1
• InChI: InChI=1S/C21H27N3OS/c1-3-19-22-17(15-26-19)14-24-11-9-21(10-12-24)13-18(20(25)23(21)2)16-7-5-4-6-8-16/h4-8,15,18H,3,9-14H2,1-2H3
• InChIKey: YUVLYNJIFUGFEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8797788
• LogD (pH = 7.4): 2.3559978
• Log P: 2.55977
• 摩尔折射率: 105.5312 cm^3
• 极化性: 40.984848 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 2.72
• LOG S: -4.22
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4