7-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 508129
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: n1[nH]c2c(c1CCC(=O)N1CC3(OC(=O)NC3)CCC1)CCCC2
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)C(=O)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C17H24N4O3/c22-15(7-6-14-12-4-1-2-5-13(12)19-20-14)21-9-3-8-17(11-21)10-18-16(23)24-17/h1-11H2,(H,18,23)(H,19,20)
• InChIKey: CQUHSVSXZZTVBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.63116
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.94918793
• LogD (pH = 7.4): 0.94937766
• Log P: 0.94938236
• 摩尔折射率: 88.5085 cm^3
• 极化性: 33.746574 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.87
• LOG S: -3.22
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 3