4-[2-(1H-1,3-benzodiazol-1-yl)ethyl]-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 660985
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: n1cn(c2c1cccc2)CCN1CC2(N(CC1)C)CCN(C(=O)CC2)CC=C
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)CCn1cnc2c1cccc2
• InChI: InChI=1S/C22H31N5O/c1-3-11-26-12-10-22(9-8-21(26)28)17-25(14-13-24(22)2)15-16-27-18-23-19-6-4-5-7-20(19)27/h3-7,18H,1,8-17H2,2H3
• InChIKey: CZLUARLXWSBNAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(1H-1,3-benzodiazol-1-yl)ethyl]-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[2-(1,3-benzodiazol-1-yl)ethyl]-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-allyl-4-[2-(1H-benzimidazol-1-yl)ethyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8885875
• LogD (pH = 7.4): -0.09269037
• Log P: 1.5962313
• 摩尔折射率: 112.7079 cm^3
• 极化性: 44.775856 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.78
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5