1-methyl-9-{[1-(prop-2-en-1-yl)-1H-1,3-benzodiazol-2-yl]methyl}-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 860951
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(nc2c(n1CC=C)cccc2)CN1CCC2(C(=O)NCCN2C)CC1
• Canonical SMILES: C=CCn1c(CN2CCC3(CC2)N(C)CCNC3=O)nc2c1cccc2
• InChI: InChI=1S/C20H27N5O/c1-3-11-25-17-7-5-4-6-16(17)22-18(25)15-24-12-8-20(9-13-24)19(26)21-10-14-23(20)2/h3-7H,1,8-15H2,2H3,(H,21,26)
• InChIKey: WBQZIKOBVYXTEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-9-{[1-(prop-2-en-1-yl)-1H-1,3-benzodiazol-2-yl]methyl}-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 1-methyl-9-{[1-(prop-2-en-1-yl)-1,3-benzodiazol-2-yl]methyl}-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-[(1-allyl-1H-benzimidazol-2-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 14.122234
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4173615
• LogD (pH = 7.4): 0.5948894
• Log P: 1.2071382
• 摩尔折射率: 103.223 cm^3
• 极化性: 41.16504 Å^3
• 极化表面积: 53.4 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: 1
• Log P: 2.19
• LOG S: -3.65
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4