6-{8-[2-(dimethylamino)ethyl]-9-oxo-2,8-diazaspiro[5.5]undecane-2-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 451272
• 分子式: C18H27N5O4
• 平均质量: 377.43808
• 单一同位素质量: 377.20630437
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1CC2(CN(C(=O)CC2)CCN(C)C)CCC1
• Canonical SMILES: CN(CCN1CC2(CCCN(C2)C(=O)c2cc(=O)[nH]c(=O)[nH]2)CCC1=O)C
• InChI: InChI=1S/C18H27N5O4/c1-21(2)8-9-22-11-18(6-4-15(22)25)5-3-7-23(12-18)16(26)13-10-14(24)20-17(27)19-13/h10H,3-9,11-12H2,1-2H3,(H2,19,20,24,27)
• InChIKey: UEXWIPOGBVFGNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{8-[2-(dimethylamino)ethyl]-9-oxo-2,8-diazaspiro[5.5]undecane-2-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-{8-[2-(dimethylamino)ethyl]-9-oxo-2,8-diazaspiro[5.5]undecane-2-carbonyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-({8-[2-(dimethylamino)ethyl]-9-oxo-2,8-diazaspiro[5.5]undec-2-yl}carbonyl)-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 8.97455
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.3823647
• LogD (pH = 7.4): -2.6428895
• Log P: -2.0350277
• 摩尔折射率: 99.9174 cm^3
• 极化性: 37.907425 Å^3
• 极化表面积: 102.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.12
• LOG S: -2.31
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 4