4-(4-chlorobenzoyl)-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 326054
• 分子式: C20H26ClN3O2
• 平均质量: 375.89234
• 单一同位素质量: 375.17135477
• SMILES: N1(C(=O)c2ccc(cc2)Cl)CC2(N(CC1)C)CCN(C(=O)CC2)CC=C
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)C(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H26ClN3O2/c1-3-11-23-12-10-20(9-8-18(23)25)15-24(14-13-22(20)2)19(26)16-4-6-17(21)7-5-16/h3-7H,1,8-15H2,2H3
• InChIKey: WHTKVDWONOFPOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorobenzoyl)-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-(4-chlorobenzoyl)-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-allyl-4-(4-chlorobenzoyl)-1-methyl-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): -0.14169039
• LogD (pH = 7.4): 1.5413091
• Log P: 1.9696896
• 摩尔折射率: 104.5582 cm^3
• 极化性: 40.012497 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.9
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3