1-[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-4-phenylbutane-1,4-dione

• ChemBase编号: 598228
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)CCC(=O)c2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CC1)CCC(=O)c1ccccc1
• InChI: InChI=1S/C22H28N2O3/c25-19(18-5-2-1-3-6-18)9-10-20(26)24-14-12-22(16-24)11-4-13-23(21(22)27)15-17-7-8-17/h1-3,5-6,17H,4,7-16H2
• InChIKey: AJFYLSMVPGYTPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-4-phenylbutane-1,4-dione
• IUPAC传统名: 1-[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-4-phenylbutane-1,4-dione
• 别名: 7-(cyclopropylmethyl)-2-(4-oxo-4-phenylbutanoyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 14.963805
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7286506
• LogD (pH = 7.4): 1.7286519
• Log P: 1.7286519
• 摩尔折射率: 103.5246 cm^3
• 极化性: 40.079628 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.91
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6