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

• ChemBase编号: 827325
• 分子式: C20H28N4O2S
• 平均质量: 388.52692
• 单一同位素质量: 388.19329716
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCSC1)C)CCCc1ccncc1
• Canonical SMILES: O=C1N(CCCc2ccncc2)C(=O)C2(N1C)CCN(CC2)C1CCSC1
• InChI: InChI=1S/C20H28N4O2S/c1-22-19(26)24(11-2-3-16-4-9-21-10-5-16)18(25)20(22)7-12-23(13-8-20)17-6-14-27-15-17/h4-5,9-10,17H,2-3,6-8,11-15H2,1H3
• InChIKey: NOVLCZNZWZLUEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-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-methyl-3-[3-(pyridin-4-yl)propyl]-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-methyl-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): -2.2447023
• LogD (pH = 7.4): -0.59653986
• Log P: 1.1289085
• 摩尔折射率: 107.8838 cm^3
• 极化性: 41.877483 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.34
• LOG S: -3.5
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5