1-(2-methoxyethyl)-8-[(5-methylthiophen-2-yl)methyl]-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 499943
• 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(Cc1sc(cc1)C)CC2)CCOC)CCCc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(s1)C)CCCc1cccnc1
• InChI: InChI=1S/C24H32N4O3S/c1-19-7-8-21(32-19)18-26-13-9-24(10-14-26)22(29)27(23(30)28(24)15-16-31-2)12-4-6-20-5-3-11-25-17-20/h3,5,7-8,11,17H,4,6,9-10,12-16,18H2,1-2H3
• InChIKey: XSKFECQFRVATOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-8-[(5-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-[(5-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-[(5-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

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5337726
• LogD (pH = 7.4): 1.1777204
• Log P: 2.7283554
• 摩尔折射率: 125.7444 cm^3
• 极化性: 48.413033 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.9
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 8