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

• ChemBase编号: 469241
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: C12(C(=O)N(CCC2)CC)CN(C(=O)CCc2n[nH]c3c2CCCC3)CC1
• Canonical SMILES: CCN1CCCC2(C1=O)CCN(C2)C(=O)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C20H30N4O2/c1-2-23-12-5-10-20(19(23)26)11-13-24(14-20)18(25)9-8-17-15-6-3-4-7-16(15)21-22-17/h2-14H2,1H3,(H,21,22)
• InChIKey: XTVCPCUPMONKJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.484789
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3989425
• LogD (pH = 7.4): 1.3991346
• Log P: 1.3991371
• 摩尔折射率: 101.721 cm^3
• 极化性: 38.529186 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.81
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4