N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-1,9-dioxaspiro[5.5]undecan-4-amine

• ChemBase编号: 665261
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: c1(n[nH]c2c1CCC2)CN(C1CC2(OCC1)CCOCC2)C
• Canonical SMILES: CN(C1CCOC2(C1)CCOCC2)Cc1n[nH]c2c1CCC2
• InChI: InChI=1S/C17H27N3O2/c1-20(12-16-14-3-2-4-15(14)18-19-16)13-5-8-22-17(11-13)6-9-21-10-7-17/h13H,2-12H2,1H3,(H,18,19)
• InChIKey: WBKQOLJBEICBCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-1,9-dioxaspiro[5.5]undecan-4-amine
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-1,9-dioxaspiro[5.5]undecan-4-amine
• 别名: 1,9-dioxaspiro[5.5]undec-4-yl(methyl)(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)amine

理论计算性质

JChem

• Acid pKa: 15.417605
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7219819
• LogD (pH = 7.4): 0.052151885
• Log P: 0.91821855
• 摩尔折射率: 87.5192 cm^3
• 极化性: 33.486046 Å^3
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.07
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 3