7-(3-methoxypropyl)-2-(1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 818286
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N1CC2(C(=O)N(CCCOC)CCC2)CC1
• Canonical SMILES: COCCCN1CCCC2(C1=O)CCN(C2)C(=O)c1nn(c2c1CCCC2)C
• InChI: InChI=1S/C21H32N4O3/c1-23-17-8-4-3-7-16(17)18(22-23)19(26)25-13-10-21(15-25)9-5-11-24(20(21)27)12-6-14-28-2/h3-15H2,1-2H3
• InChIKey: XZDQDLGEZHNGSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-methoxypropyl)-2-(1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(3-methoxypropyl)-2-(1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(3-methoxypropyl)-2-[(1-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2661861
• LogD (pH = 7.4): 1.2661897
• Log P: 1.2661898
• 摩尔折射率: 119.4967 cm^3
• 极化性: 40.801277 Å^3
• 极化表面积: 67.67 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: 0.17
• LOG S: -3.49
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5