N-[(4-hydroxyphenyl)methyl]-N-(pyridin-3-ylmethyl)spiro[2.2]pentane-1-carboxamide

• ChemBase编号: 857333
• 分子式: C19H20N2O2
• 平均质量: 308.3743
• 单一同位素质量: 308.15247789
• SMILES: C12(C(C(=O)N(Cc3cnccc3)Cc3ccc(cc3)O)C1)CC2
• Canonical SMILES: Oc1ccc(cc1)CN(C(=O)C1CC21CC2)Cc1cccnc1
• InChI: InChI=1S/C19H20N2O2/c22-16-5-3-14(4-6-16)12-21(13-15-2-1-9-20-11-15)18(23)17-10-19(17)7-8-19/h1-6,9,11,17,22H,7-8,10,12-13H2
• InChIKey: KMBWAEUVIBGVAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxyphenyl)methyl]-N-(pyridin-3-ylmethyl)spiro[2.2]pentane-1-carboxamide
• IUPAC传统名: N-[(4-hydroxyphenyl)methyl]-N-(pyridin-3-ylmethyl)spiro[2.2]pentane-1-carboxamide
• 别名: N-(4-hydroxybenzyl)-N-(pyridin-3-ylmethyl)spiro[2.2]pentane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.488857
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1756022
• LogD (pH = 7.4): 2.2433949
• Log P: 2.2479088
• 摩尔折射率: 87.9292 cm^3
• 极化性: 34.103268 Å^3
• 极化表面积: 53.43 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: 3
• 质子供体: 1
• Log P: 1.28
• LOG S: -0.66
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5