3-benzyl-8-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 397072
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(nn(c1)CC)C)CC2)C)Cc1ccccc1
• Canonical SMILES: CCn1nc(c(c1)CN1CCC2(CC1)N(C)C(=O)N(C2=O)Cc1ccccc1)C
• InChI: InChI=1S/C22H29N5O2/c1-4-26-16-19(17(2)23-26)15-25-12-10-22(11-13-25)20(28)27(21(29)24(22)3)14-18-8-6-5-7-9-18/h5-9,16H,4,10-15H2,1-3H3
• InChIKey: HICLATXBMZMOQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-8-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-benzyl-8-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-benzyl-8-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.085698
• LogD (pH = 7.4): 0.68701184
• Log P: 1.6170694
• 摩尔折射率: 123.7991 cm^3
• 极化性: 42.993412 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.46
• LOG S: -3.7
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4