8-[(3,4-dimethoxypyridin-2-yl)methyl]-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 420803
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1c(c(ccn1)OC)OC)CC2)CC=C(C)C
• Canonical SMILES: COc1c(nccc1OC)CN1CCC2(CC1)CC(=O)N(C2)CC=C(C)C
• InChI: InChI=1S/C21H31N3O3/c1-16(2)6-10-24-15-21(13-19(24)25)7-11-23(12-8-21)14-17-20(27-4)18(26-3)5-9-22-17/h5-6,9H,7-8,10-15H2,1-4H3
• InChIKey: SQNNBEZQYKBABE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3,4-dimethoxypyridin-2-yl)methyl]-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(3,4-dimethoxypyridin-2-yl)methyl]-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(3,4-dimethoxy-2-pyridinyl)methyl]-2-(3-methyl-2-buten-1-yl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.095860384
• LogD (pH = 7.4): 1.1560433
• Log P: 1.2643203
• 摩尔折射率: 106.5273 cm^3
• 极化性: 41.2818 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.67
• LOG S: -4.2
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6