1-(3-methoxypropyl)-3-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 774049
• 分子式: C17H23N7O3
• 平均质量: 373.40962
• 单一同位素质量: 373.18623763
• SMILES: N1(C(=O)N(C2(C1=O)CCNCC2)CCCOC)Cc1nc2n(n1)cccn2
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCNCC2)Cc1nc2n(n1)cccn2
• InChI: InChI=1S/C17H23N7O3/c1-27-11-3-9-23-16(26)22(14(25)17(23)4-7-18-8-5-17)12-13-20-15-19-6-2-10-24(15)21-13/h2,6,10,18H,3-5,7-9,11-12H2,1H3
• InChIKey: MSRDVFVYDBGRCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxypropyl)-3-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(3-methoxypropyl)-3-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(3-methoxypropyl)-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.9299507
• LogD (pH = 7.4): -3.1340508
• Log P: -0.5910175
• 摩尔折射率: 108.6148 cm^3
• 极化性: 36.895733 Å^3
• 极化表面积: 104.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.99
• LOG S: -2.39
• 极化表面积: 104.96 Å^2
• 可自由旋转的化学键: 6