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

• ChemBase编号: 709080
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)N1CC2(CN(C(=O)CC2)C2CC2)CCC1
• Canonical SMILES: O=C1CCC2(CN1C1CC1)CCCN(C2)C(=O)c1n[nH]c2c1CCCC2
• InChI: InChI=1S/C20H28N4O2/c25-17-8-10-20(13-24(17)14-6-7-14)9-3-11-23(12-20)19(26)18-15-4-1-2-5-16(15)21-22-18/h14H,1-13H2,(H,21,22)
• InChIKey: OKAYWSBATUTRSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-8-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-8-(4,5,6,7-tetrahydro-1H-indazol-3-ylcarbonyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.959711
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6836315
• LogD (pH = 7.4): 1.6836356
• Log P: 1.6836357
• 摩尔折射率: 99.9782 cm^3
• 极化性: 37.607044 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.4
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2