1-methyl-4-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 667336
• 分子式: C21H28N6O2
• 平均质量: 396.48602
• 单一同位素质量: 396.22737417
• SMILES: n1c(onc1C)c1cnc(N2CC3(N(CC2)C)CCN(C(=O)CC3)CC=C)cc1
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)c1ccc(cn1)c1onc(n1)C
• InChI: InChI=1S/C21H28N6O2/c1-4-10-26-11-9-21(8-7-19(26)28)15-27(13-12-25(21)3)18-6-5-17(14-22-18)20-23-16(2)24-29-20/h4-6,14H,1,7-13,15H2,2-3H3
• InChIKey: GMYHIUVJPNAEKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-allyl-1-methyl-4-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.6977467
• LogD (pH = 7.4): 1.0974346
• Log P: 1.944098
• 摩尔折射率: 123.8089 cm^3
• 极化性: 42.702583 Å^3
• 极化表面积: 78.6 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: 6
• 质子供体: 0
• Log P: 2.41
• LOG S: -4.15
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 4