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

• ChemBase编号: 551127
• 分子式: C22H32N4O2S
• 平均质量: 416.58008
• 单一同位素质量: 416.22459728
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCSCC1)CC(C)C)Cc1ncccc1
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)C1CCSCC1)Cc1ccccn1)C
• InChI: InChI=1S/C22H32N4O2S/c1-17(2)15-26-21(28)25(16-18-5-3-4-10-23-18)20(27)22(26)8-11-24(12-9-22)19-6-13-29-14-7-19/h3-5,10,17,19H,6-9,11-16H2,1-2H3
• InChIKey: HUSKSKFFDOVNJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-8-(thian-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-8-(thian-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-isobutyl-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4839145
• LogD (pH = 7.4): -0.245994
• Log P: 1.937321
• 摩尔折射率: 116.4612 cm^3
• 极化性: 45.554913 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: 1.19
• LOG S: -3.72
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4