9-(cyclopropylmethyl)-4-(4-ethenylbenzoyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 819595
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: N1(C(=O)c2ccc(C=C)cc2)CC2(N(CC1)C)CCN(C(=O)CC2)CC1CC1
• Canonical SMILES: C=Cc1ccc(cc1)C(=O)N1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C
• InChI: InChI=1S/C23H31N3O2/c1-3-18-6-8-20(9-7-18)22(28)26-15-14-24(2)23(17-26)11-10-21(27)25(13-12-23)16-19-4-5-19/h3,6-9,19H,1,4-5,10-17H2,2H3
• InChIKey: KGCRAHRPMHPOLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-4-(4-ethenylbenzoyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-4-(4-ethenylbenzoyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-1-methyl-4-(4-vinylbenzoyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.04616446
• LogD (pH = 7.4): 1.7271469
• Log P: 2.1516745
• 摩尔折射率: 112.219 cm^3
• 极化性: 43.004803 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 2.09
• LOG S: -3.77
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4