8-(dimethyl-1,3-thiazole-5-carbonyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane

• ChemBase编号: 517014
• 分子式: C21H27N3OS
• 平均质量: 369.52358
• 单一同位素质量: 369.1874835
• SMILES: c1(C(=O)N2CCC3(N(CC(C3)c3ccccc3)C)CC2)c(nc(s1)C)C
• Canonical SMILES: Cc1nc(c(s1)C(=O)N1CCC2(CC1)CC(CN2C)c1ccccc1)C
• InChI: InChI=1S/C21H27N3OS/c1-15-19(26-16(2)22-15)20(25)24-11-9-21(10-12-24)13-18(14-23(21)3)17-7-5-4-6-8-17/h4-8,18H,9-14H2,1-3H3
• InChIKey: ZMWOMWBEGJSBFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(dimethyl-1,3-thiazole-5-carbonyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 8-(dimethyl-1,3-thiazole-5-carbonyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane
• 别名: 8-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2463108
• LogD (pH = 7.4): -0.08221443
• Log P: 2.1720545
• 摩尔折射率: 106.4028 cm^3
• 极化性: 40.62911 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.75
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2