[2-(3-{3-[cyclohexyl(methyl)amino]propyl}-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-2-oxoethyl]urea

• ChemBase编号: 493659
• 分子式: C20H35N5O4
• 平均质量: 409.523
• 单一同位素质量: 409.26890463
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CNC(=O)N)CC2)CCCN(C1CCCCC1)C
• Canonical SMILES: CN(C1CCCCC1)CCCN1CC2(OC1=O)CCN(CC2)C(=O)CNC(=O)N
• InChI: InChI=1S/C20H35N5O4/c1-23(16-6-3-2-4-7-16)10-5-11-25-15-20(29-19(25)28)8-12-24(13-9-20)17(26)14-22-18(21)27/h16H,2-15H2,1H3,(H3,21,22,27)
• InChIKey: ZUOBNQXYXHARBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(3-{3-[cyclohexyl(methyl)amino]propyl}-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-2-oxoethyl]urea
• IUPAC传统名: 2-(3-{3-[cyclohexyl(methyl)amino]propyl}-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-2-oxoethylurea
• 别名: N-[2-(3-{3-[cyclohexyl(methyl)amino]propyl}-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl)-2-oxoethyl]urea

理论计算性质

JChem

• Acid pKa: 14.6699295
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.9969952
• LogD (pH = 7.4): -3.2937703
• Log P: -0.5186548
• 摩尔折射率: 108.9047 cm^3
• 极化性: 42.426586 Å^3
• 极化表面积: 108.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.1
• LOG S: -3.12
• 极化表面积: 108.21 Å^2
• 可自由旋转的化学键: 7