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

• ChemBase编号: 517599
• 分子式: C22H34N4O3
• 平均质量: 402.53036
• 单一同位素质量: 402.26309097
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CC)C)CCOC)CCCc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)C(CC)C)CCCc1cccnc1
• InChI: InChI=1S/C22H34N4O3/c1-4-18(2)24-13-9-22(10-14-24)20(27)25(21(28)26(22)15-16-29-3)12-6-8-19-7-5-11-23-17-19/h5,7,11,17-18H,4,6,8-10,12-16H2,1-3H3
• InChIKey: OMALIPZAROMZLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(butan-2-yl)-1-(2-methoxyethyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-3-[3-(pyridin-3-yl)propyl]-8-(sec-butyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-sec-butyl-1-(2-methoxyethyl)-3-[3-(3-pyridinyl)propyl]-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): -1.721248
• LogD (pH = 7.4): -0.3013868
• Log P: 1.7410454
• 摩尔折射率: 112.877 cm^3
• 极化性: 43.91985 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.66
• LOG S: -2.62
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7