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

• ChemBase编号: 441968
• 分子式: C20H25N5O2S
• 平均质量: 399.5098
• 单一同位素质量: 399.17289607
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nccs1)CC2)C)CCCc1ccncc1
• Canonical SMILES: O=C1N(CCCc2ccncc2)C(=O)C2(N1C)CCN(CC2)Cc1nccs1
• InChI: InChI=1S/C20H25N5O2S/c1-23-19(27)25(11-2-3-16-4-8-21-9-5-16)18(26)20(23)6-12-24(13-7-20)15-17-22-10-14-28-17/h4-5,8-10,14H,2-3,6-7,11-13,15H2,1H3
• InChIKey: XMCHMLUPLYLEFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-[3-(pyridin-4-yl)propyl]-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-methyl-3-[3-(pyridin-4-yl)propyl]-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-methyl-3-[3-(4-pyridinyl)propyl]-8-(1,3-thiazol-2-ylmethyl)-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): -0.8730268
• LogD (pH = 7.4): 0.7331957
• Log P: 0.94854784
• 摩尔折射率: 107.2901 cm^3
• 极化性: 41.413963 Å^3
• 极化表面积: 69.64 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: 0.15
• LOG S: -2.82
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6