2-cyclopropyl-8-[4-(prop-2-en-1-yl)benzoyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 332379
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)c1ccc(cc1)CC=C)CCC2)C1CC1
• Canonical SMILES: C=CCc1ccc(cc1)C(=O)N1CCCC2(C1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C22H28N2O2/c1-2-4-17-5-7-18(8-6-17)21(26)23-14-3-12-22(15-23)13-11-20(25)24(16-22)19-9-10-19/h2,5-8,19H,1,3-4,9-16H2
• InChIKey: SXNQEPZWQFXYOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-[4-(prop-2-en-1-yl)benzoyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-8-[4-(prop-2-en-1-yl)benzoyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(4-allylbenzoyl)-2-cyclopropyl-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8758237
• LogD (pH = 7.4): 2.8758242
• Log P: 2.8758242
• 摩尔折射率: 103.4364 cm^3
• 极化性: 39.5603 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.61
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4