3-(4-{3-oxa-9-azaspiro[5.5]undecan-9-ylmethyl}phenyl)prop-2-yn-1-ol

• ChemBase编号: 838014
• 分子式: C19H25NO2
• 平均质量: 299.4073
• 单一同位素质量: 299.18852905
• SMILES: C(#CCO)c1ccc(CN2CCC3(CC2)CCOCC3)cc1
• Canonical SMILES: OCC#Cc1ccc(cc1)CN1CCC2(CC1)CCOCC2
• InChI: InChI=1S/C19H25NO2/c21-13-1-2-17-3-5-18(6-4-17)16-20-11-7-19(8-12-20)9-14-22-15-10-19/h3-6,21H,7-16H2
• InChIKey: BJSKRZLUJJGAIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{3-oxa-9-azaspiro[5.5]undecan-9-ylmethyl}phenyl)prop-2-yn-1-ol
• IUPAC传统名: 3-(4-{3-oxa-9-azaspiro[5.5]undecan-9-ylmethyl}phenyl)prop-2-yn-1-ol
• 别名: 3-[4-(3-oxa-9-azaspiro[5.5]undec-9-ylmethyl)phenyl]prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.117992
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7893602
• LogD (pH = 7.4): 0.91596097
• Log P: 2.2360528
• 摩尔折射率: 87.7635 cm^3
• 极化性: 34.544228 Å^3
• 极化表面积: 32.7 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: 3
• 质子供体: 1
• Log P: 2.44
• LOG S: -2.46
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 4