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

• ChemBase编号: 705538
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: N1(C(=O)N(C2(C1=O)CCNCC2)CCC(C)C)Cc1nn(cc1)CC
• Canonical SMILES: CCn1ccc(n1)CN1C(=O)N(C2(C1=O)CCNCC2)CCC(C)C
• InChI: InChI=1S/C18H29N5O2/c1-4-21-11-6-15(20-21)13-22-16(24)18(7-9-19-10-8-18)23(17(22)25)12-5-14(2)3/h6,11,14,19H,4-5,7-10,12-13H2,1-3H3
• InChIKey: ABEBKAHEPDXCFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-ethyl-1H-pyrazol-3-yl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(1-ethylpyrazol-3-yl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[(1-ethyl-1H-pyrazol-3-yl)methyl]-1-(3-methylbutyl)-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: 1
• LogD (pH = 5.5): -2.1487854
• LogD (pH = 7.4): -1.4510236
• Log P: 1.0705681
• 摩尔折射率: 107.2003 cm^3
• 极化性: 37.179985 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.9
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6