1-(2-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-2-oxoethyl)-1-methylurea

• ChemBase编号: 580057
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: C(=O)(N1CCC2(CC(CN(C2)CC)c2ccccc2)CC1)CN(C(=O)N)C
• Canonical SMILES: CCN1CC(CC2(C1)CCN(CC2)C(=O)CN(C(=O)N)C)c1ccccc1
• InChI: InChI=1S/C21H32N4O2/c1-3-24-14-18(17-7-5-4-6-8-17)13-21(16-24)9-11-25(12-10-21)19(26)15-23(2)20(22)27/h4-8,18H,3,9-16H2,1-2H3,(H2,22,27)
• InChIKey: FVSOGCMKANCWAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-2-oxoethyl)-1-methylurea
• IUPAC传统名: 1-(2-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-2-oxoethyl)-1-methylurea
• 别名: N-[2-(2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)-2-oxoethyl]-N-methylurea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.807469
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5145676
• LogD (pH = 7.4): -1.3100991
• Log P: 0.8939394
• 摩尔折射率: 107.488 cm^3
• 极化性: 41.495384 Å^3
• 极化表面积: 69.88 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: 3
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.4
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 4