4-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 718696
• 分子式: C17H28ClN5O
• 平均质量: 353.89012
• 单一同位素质量: 353.19823822
• SMILES: C12(N(CCN(C1)CCn1ncc(c1)Cl)C)CCN(C(=O)CC2)CC
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCn1ncc(c1)Cl)CCN2C
• InChI: InChI=1S/C17H28ClN5O/c1-3-22-7-6-17(5-4-16(22)24)14-21(9-8-20(17)2)10-11-23-13-15(18)12-19-23/h12-13H,3-11,14H2,1-2H3
• InChIKey: VTAHQJFGEBTJRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[2-(4-chloropyrazol-1-yl)ethyl]-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3315613
• LogD (pH = 7.4): -0.6487134
• Log P: 0.74375993
• 摩尔折射率: 108.1948 cm^3
• 极化性: 37.555088 Å^3
• 极化表面积: 44.61 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: 4
• 质子供体: 0
• Log P: 1.48
• LOG S: -3.04
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4