9-[4-(hydroxymethyl)benzoyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 436212
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1ccc(cc1)CO)CC2)Cc1ccncc1
• Canonical SMILES: OCc1ccc(cc1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C23H27N3O3/c27-16-19-1-3-20(4-2-19)22(29)25-13-9-23(10-14-25)8-5-21(28)26(17-23)15-18-6-11-24-12-7-18/h1-4,6-7,11-12,27H,5,8-10,13-17H2
• InChIKey: RZRPGYLGLRQOSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[4-(hydroxymethyl)benzoyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[4-(hydroxymethyl)benzoyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[4-(hydroxymethyl)benzoyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 14.891499
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7856285
• LogD (pH = 7.4): 0.89361286
• Log P: 0.8952325
• 摩尔折射率: 111.3635 cm^3
• 极化性: 42.477108 Å^3
• 极化表面积: 73.74 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: 4
• 质子供体: 1
• Log P: -0.39
• LOG S: -1.75
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4