1-(3-methylbutyl)-3-[3-(pyridin-4-yl)propyl]-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 823101
• 分子式: C24H36N4O2S
• 平均质量: 444.63324
• 单一同位素质量: 444.25589741
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCSC1)CCC(C)C)CCCc1ccncc1
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)C1CCSC1)CCCc1ccncc1)C
• InChI: InChI=1S/C24H36N4O2S/c1-19(2)7-14-28-23(30)27(13-3-4-20-5-11-25-12-6-20)22(29)24(28)9-15-26(16-10-24)21-8-17-31-18-21/h5-6,11-12,19,21H,3-4,7-10,13-18H2,1-2H3
• InChIKey: MCKZDUZQEMZFMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.60654134
• LogD (pH = 7.4): 1.0730959
• Log P: 2.7398267
• 摩尔折射率: 126.306 cm^3
• 极化性: 49.237614 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 2.33
• LOG S: -4.96
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7