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

• ChemBase编号: 373352
• 分子式: C23H34N4O3S
• 平均质量: 446.60606
• 单一同位素质量: 446.23516197
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCSCC1)CCOC)CCCc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)C1CCSCC1)CCCc1cccnc1
• InChI: InChI=1S/C23H34N4O3S/c1-30-15-14-27-22(29)26(11-3-5-19-4-2-10-24-18-19)21(28)23(27)8-12-25(13-9-23)20-6-16-31-17-7-20/h2,4,10,18,20H,3,5-9,11-17H2,1H3
• InChIKey: OIULVONAGSFMOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-3-[3-(pyridin-3-yl)propyl]-8-(thian-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-3-[3-(pyridin-3-yl)propyl]-8-(thian-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-methoxyethyl)-3-[3-(3-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1988058
• LogD (pH = 7.4): -0.8866254
• Log P: 1.2978002
• 摩尔折射率: 123.6387 cm^3
• 极化性: 48.09889 Å^3
• 极化表面积: 65.98 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: 0.71
• LOG S: -3.65
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7