1-{2-[8-(cyclopropylmethyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]-2-oxoethyl}-3,3-dimethylurea

• ChemBase编号: 490738
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CNC(=O)N(C)C)CCC2)CC1CC1
• Canonical SMILES: O=C(N(C)C)NCC(=O)N1CCCC2(C1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C18H30N4O3/c1-20(2)17(25)19-10-16(24)21-9-3-7-18(12-21)8-6-15(23)22(13-18)11-14-4-5-14/h14H,3-13H2,1-2H3,(H,19,25)
• InChIKey: WAGNYUIFFVMGDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[8-(cyclopropylmethyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]-2-oxoethyl}-3,3-dimethylurea
• IUPAC传统名: 1-{2-[8-(cyclopropylmethyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]-2-oxoethyl}-3,3-dimethylurea
• 别名: N'-{2-[8-(cyclopropylmethyl)-9-oxo-2,8-diazaspiro[5.5]undec-2-yl]-2-oxoethyl}-N,N-dimethylurea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.896572
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.75338525
• LogD (pH = 7.4): -0.75338477
• Log P: -0.75338477
• 摩尔折射率: 94.483 cm^3
• 极化性: 36.506447 Å^3
• 极化表面积: 72.96 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: 0.67
• LOG S: -2.33
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 4