2-(cyclopropylmethyl)-8-(6-phenylpyridazin-3-yl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 740782
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: N1(C(=O)CCC2(C1)CN(c1nnc(cc1)c1ccccc1)CCC2)CC1CC1
• Canonical SMILES: O=C1CCC2(CN1CC1CC1)CCCN(C2)c1ccc(nn1)c1ccccc1
• InChI: InChI=1S/C23H28N4O/c28-22-11-13-23(17-27(22)15-18-7-8-18)12-4-14-26(16-23)21-10-9-20(24-25-21)19-5-2-1-3-6-19/h1-3,5-6,9-10,18H,4,7-8,11-17H2
• InChIKey: LPJXXIBZRLGABP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-8-(6-phenylpyridazin-3-yl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-8-(6-phenylpyridazin-3-yl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-8-(6-phenyl-3-pyridazinyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3267283
• LogD (pH = 7.4): 3.3323367
• Log P: 3.3324087
• 摩尔折射率: 112.2208 cm^3
• 极化性: 43.611305 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 2.9
• LOG S: -4.42
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4