3-ethyl-8-(5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 529691
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(c2c(n[nH]1)CCC(C2)C)C(=O)N1CCC2(OC(=O)N(C2)CC)CC1
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)C(=O)c1[nH]nc2c1CC(C)CC2
• InChI: InChI=1S/C18H26N4O3/c1-3-21-11-18(25-17(21)24)6-8-22(9-7-18)16(23)15-13-10-12(2)4-5-14(13)19-20-15/h12H,3-11H2,1-2H3,(H,19,20)
• InChIKey: JZNHFHBVPHFLNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-(5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-ethyl-8-(5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-ethyl-8-[(5-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 11.262454
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0905541
• LogD (pH = 7.4): 1.0905966
• Log P: 1.0906559
• 摩尔折射率: 94.1168 cm^3
• 极化性: 35.377068 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.82
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 2