4-{3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-2,2-dimethylpropyl}morpholine

• ChemBase编号: 689528
• 分子式: C18H32N4O
• 平均质量: 320.47288
• 单一同位素质量: 320.25761166
• SMILES: n1(nc(cc1C)C)C1CN(CC(CN2CCOCC2)(C)C)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)CC(CN1CCOCC1)(C)C
• InChI: InChI=1S/C18H32N4O/c1-15-11-16(2)22(19-15)17-5-6-21(12-17)14-18(3,4)13-20-7-9-23-10-8-20/h11,17H,5-10,12-14H2,1-4H3
• InChIKey: SPSDQSVCARDOSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-2,2-dimethylpropyl}morpholine
• IUPAC传统名: 4-{3-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2,2-dimethylpropyl}morpholine
• 别名: 4-{3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-2,2-dimethylpropyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4974272
• LogD (pH = 7.4): -0.5360056
• Log P: 1.5306627
• 摩尔折射率: 106.0066 cm^3
• 极化性: 36.808086 Å^3
• 极化表面积: 33.53 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: 4
• 质子供体: 0
• Log P: 1.97
• LOG S: -2.21
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 5