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

• ChemBase编号: 336314
• 分子式: C21H30N4O2S
• 平均质量: 402.5535
• 单一同位素质量: 402.20894722
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCSCC1)C)CCCc1ccncc1
• Canonical SMILES: O=C1N(CCCc2ccncc2)C(=O)C2(N1C)CCN(CC2)C1CCSCC1
• InChI: InChI=1S/C21H30N4O2S/c1-23-20(27)25(12-2-3-17-4-10-22-11-5-17)19(26)21(23)8-13-24(14-9-21)18-6-15-28-16-7-18/h4-5,10-11,18H,2-3,6-9,12-16H2,1H3
• InChIKey: BYZXWVRSVURSNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-[3-(pyridin-4-yl)propyl]-8-(thian-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-methyl-3-[3-(pyridin-4-yl)propyl]-8-(thian-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-methyl-3-[3-(4-pyridinyl)propyl]-8-(tetrahydro-2H-thiopyran-4-yl)-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): -2.1866395
• LogD (pH = 7.4): -0.8923422
• Log P: 1.3447757
• 摩尔折射率: 112.5952 cm^3
• 极化性: 43.716244 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: 0.44
• LOG S: -3.85
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5