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

• ChemBase编号: 416653
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)N1CC2(CN(C(=O)CC2)CC2CC2)CCC1
• Canonical SMILES: O=C1CCC2(CN1CC1CC1)CCCN(C2)C(=O)c1n[nH]c2c1CCCC2
• InChI: InChI=1S/C21H30N4O2/c26-18-8-10-21(14-25(18)12-15-6-7-15)9-3-11-24(13-21)20(27)19-16-4-1-2-5-17(16)22-23-19/h15H,1-14H2,(H,22,23)
• InChIKey: BWTZYIKCAZSPHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-8-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-8-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-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): 1.9986441
• LogD (pH = 7.4): 1.9986483
• Log P: 1.9986485
• 摩尔折射率: 104.709 cm^3
• 极化性: 39.443035 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.97
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3