9-(3-hydroxybenzoyl)-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 518812
• 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)c1cc(O)ccc1)CC2)CCc1ccncc1
• Canonical SMILES: Oc1cccc(c1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccncc1
• InChI: InChI=1S/C23H27N3O3/c27-20-3-1-2-19(16-20)22(29)25-14-9-23(10-15-25)8-4-21(28)26(17-23)13-7-18-5-11-24-12-6-18/h1-3,5-6,11-12,16,27H,4,7-10,13-15,17H2
• InChIKey: XSEDCLUVYYEEHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(3-hydroxybenzoyl)-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(3-hydroxybenzoyl)-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(3-hydroxybenzoyl)-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 8.818487
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5311781
• LogD (pH = 7.4): 1.6297858
• Log P: 1.6476781
• 摩尔折射率: 111.2835 cm^3
• 极化性: 42.470196 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: 0.99
• LOG S: -1.03
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4