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

• ChemBase编号: 748588
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c1(nc2c(n1C)cccc2)CN1CC2(N(CC1)C)CCN(C(=O)CC2)CC=C
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C22H31N5O/c1-4-12-27-13-11-22(10-9-21(27)28)17-26(15-14-24(22)2)16-20-23-18-7-5-6-8-19(18)25(20)3/h4-8H,1,9-17H2,2-3H3
• InChIKey: WBEVCKXWICWAAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-allyl-1-methyl-4-[(1-methyl-1H-benzimidazol-2-yl)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): -1.4459171
• LogD (pH = 7.4): 0.33541703
• Log P: 1.5921501
• 摩尔折射率: 112.5585 cm^3
• 极化性: 44.77401 Å^3
• 极化表面积: 44.61 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: 4
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.4
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4