1-{2-[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-2-oxoethyl}-3,3-dimethylurea

• ChemBase编号: 692421
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)CNC(=O)N(C)C)CC1
• Canonical SMILES: O=C(N(C)C)NCC(=O)N1CCC2(C1)CCCN(C2=O)CC1CC1
• InChI: InChI=1S/C17H28N4O3/c1-19(2)16(24)18-10-14(22)21-9-7-17(12-21)6-3-8-20(15(17)23)11-13-4-5-13/h13H,3-12H2,1-2H3,(H,18,24)
• InChIKey: NDHYLBYMZPMXTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-2-oxoethyl}-3,3-dimethylurea
• IUPAC传统名: 1-{2-[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-2-oxoethyl}-3,3-dimethylurea
• 别名: N'-{2-[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]-2-oxoethyl}-N,N-dimethylurea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.848598
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8419278
• LogD (pH = 7.4): -0.8419266
• Log P: -0.8419265
• 摩尔折射率: 90.0878 cm^3
• 极化性: 34.67425 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: 0.41
• LOG S: -2.0
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 4