2-cyclopropyl-8-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 690819
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CCc1n[nH]c3c1CCCC3)CCC2)C1CC1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)C1CC1)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C22H32N4O2/c27-20(9-8-19-17-4-1-2-5-18(17)23-24-19)25-13-3-11-22(14-25)12-10-21(28)26(15-22)16-6-7-16/h16H,1-15H2,(H,23,24)
• InChIKey: ZBMIUSZMFOLDOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-8-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-8-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-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): 1.5962406
• LogD (pH = 7.4): 1.596433
• Log P: 1.5964354
• 摩尔折射率: 108.5788 cm^3
• 极化性: 41.481754 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: 2.43
• LOG S: -4.08
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4