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

• ChemBase编号: 402216
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CC)C)CCCOC)Cc1ncccc1
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)C(CC)C)Cc1ccccn1
• InChI: InChI=1S/C21H32N4O3/c1-4-17(2)23-13-9-21(10-14-23)19(26)24(16-18-8-5-6-11-22-18)20(27)25(21)12-7-15-28-3/h5-6,8,11,17H,4,7,9-10,12-16H2,1-3H3
• InChIKey: JUSJPSLSIYQKKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(butan-2-yl)-1-(3-methoxypropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(3-methoxypropyl)-3-(pyridin-2-ylmethyl)-8-(sec-butyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-sec-butyl-1-(3-methoxypropyl)-3-(2-pyridinylmethyl)-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): -2.2376757
• LogD (pH = 7.4): -0.89207447
• Log P: 1.1492472
• 摩尔折射率: 107.8642 cm^3
• 极化性: 42.079845 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: 1.05
• LOG S: -2.26
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 6