7-[(2,3-dimethoxyphenyl)methyl]-2-[2-(propan-2-yl)-1,3-thiazole-4-carbonyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 686553
• 分子式: C24H33N3O3S
• 平均质量: 443.60212
• 单一同位素质量: 443.22426293
• SMILES: c1(nc(sc1)C(C)C)C(=O)N1CC2(CN(Cc3c(c(OC)ccc3)OC)CCC2)CC1
• Canonical SMILES: COc1cccc(c1OC)CN1CCCC2(C1)CCN(C2)C(=O)c1csc(n1)C(C)C
• InChI: InChI=1S/C24H33N3O3S/c1-17(2)22-25-19(14-31-22)23(28)27-12-10-24(16-27)9-6-11-26(15-24)13-18-7-5-8-20(29-3)21(18)30-4/h5,7-8,14,17H,6,9-13,15-16H2,1-4H3
• InChIKey: NIBBKQKNCNGHQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-dimethoxyphenyl)methyl]-2-[2-(propan-2-yl)-1,3-thiazole-4-carbonyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(2,3-dimethoxyphenyl)methyl]-2-(2-isopropyl-1,3-thiazole-4-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(2,3-dimethoxybenzyl)-2-[(2-isopropyl-1,3-thiazol-4-yl)carbonyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1818253
• LogD (pH = 7.4): 2.9448469
• Log P: 3.6393812
• 摩尔折射率: 123.7289 cm^3
• 极化性: 47.67366 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.34
• LOG S: -4.11
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 3