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

• ChemBase编号: 373808
• 分子式: C23H31N5O2S
• 平均质量: 441.58954
• 单一同位素质量: 441.21984626
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nccs1)CC2)CC(C)C)CCCc1cnccc1
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1nccs1)CCCc1cccnc1)C
• InChI: InChI=1S/C23H31N5O2S/c1-18(2)16-28-22(30)27(11-4-6-19-5-3-9-24-15-19)21(29)23(28)7-12-26(13-8-23)17-20-25-10-14-31-20/h3,5,9-10,14-15,18H,4,6-8,11-13,16-17H2,1-2H3
• InChIKey: YZTPCROYBCDXOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-3-[3-(pyridin-3-yl)propyl]-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methylpropyl)-3-[3-(pyridin-3-yl)propyl]-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-isobutyl-3-[3-(3-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): 0.42563114
• LogD (pH = 7.4): 1.9897692
• Log P: 2.192851
• 摩尔折射率: 121.0343 cm^3
• 极化性: 46.923252 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.61
• LOG S: -3.64
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7