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

• ChemBase编号: 715139
• 分子式: C19H26N2O
• 平均质量: 298.42254
• 单一同位素质量: 298.20451346
• SMILES: C(#CCO)c1ccc(CN2CCC3(CC2)CCNCC3)cc1
• Canonical SMILES: OCC#Cc1ccc(cc1)CN1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C19H26N2O/c22-15-1-2-17-3-5-18(6-4-17)16-21-13-9-19(10-14-21)7-11-20-12-8-19/h3-6,20,22H,7-16H2
• InChIKey: MGNIVEQIJCHBMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.118063
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.3458076
• LogD (pH = 7.4): -2.1707625
• Log P: 1.9186249
• 摩尔折射率: 89.4444 cm^3
• 极化性: 35.397247 Å^3
• 极化表面积: 35.5 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: 2
• Log P: 2.48
• LOG S: -2.49
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 4