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

• ChemBase编号: 752325
• 分子式: C22H32N4O3S
• 平均质量: 432.57948
• 单一同位素质量: 432.2195119
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCSCC1)CCCOC)Cc1ncccc1
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)C1CCSCC1)Cc1ccccn1
• InChI: InChI=1S/C22H32N4O3S/c1-29-14-4-11-26-21(28)25(17-18-5-2-3-10-23-18)20(27)22(26)8-12-24(13-9-22)19-6-15-30-16-7-19/h2-3,5,10,19H,4,6-9,11-17H2,1H3
• InChIKey: WDOLOQIRLKHUQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxypropyl)-3-(pyridin-2-ylmethyl)-8-(thian-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(3-methoxypropyl)-3-(pyridin-2-ylmethyl)-8-(thian-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(3-methoxypropyl)-3-(2-pyridinylmethyl)-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): -2.7152336
• LogD (pH = 7.4): -1.477313
• Log P: 0.706002
• 摩尔折射率: 118.6259 cm^3
• 极化性: 46.259487 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.1
• LOG S: -3.22
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 6