1-(2-methoxyethyl)-8-[(3-methylthiophen-2-yl)methyl]-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 789167
• 分子式: C24H32N4O3S
• 平均质量: 456.60088
• 单一同位素质量: 456.2195119
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(ccs1)C)CC2)CCOC)CCCc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1sccc1C)CCCc1cccnc1
• InChI: InChI=1S/C24H32N4O3S/c1-19-7-16-32-21(19)18-26-12-8-24(9-13-26)22(29)27(23(30)28(24)14-15-31-2)11-4-6-20-5-3-10-25-17-20/h3,5,7,10,16-17H,4,6,8-9,11-15,18H2,1-2H3
• InChIKey: TZPJVDBTPCRUMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-8-[(3-methylthiophen-2-yl)methyl]-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-8-[(3-methylthiophen-2-yl)methyl]-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-methoxyethyl)-8-[(3-methyl-2-thienyl)methyl]-3-[3-(3-pyridinyl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): -0.74521464
• LogD (pH = 7.4): 0.8891195
• Log P: 2.5959158
• 摩尔折射率: 125.7293 cm^3
• 极化性: 48.40957 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 5

Provided by Chembridge

• 质子供体: 0
• Log P: 2.17
• LOG S: -3.65
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5