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

• ChemBase编号: 333936
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)C(O)CC)CC2)Cc1ccncc1
• Canonical SMILES: CCC(C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1)O
• InChI: InChI=1S/C19H27N3O3/c1-2-16(23)18(25)21-11-7-19(8-12-21)6-3-17(24)22(14-19)13-15-4-9-20-10-5-15/h4-5,9-10,16,23H,2-3,6-8,11-14H2,1H3
• InChIKey: GVAMNMGGSPIILX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.181286
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.027157454
• LogD (pH = 7.4): 0.0808261
• Log P: 0.082446426
• 摩尔折射率: 94.5972 cm^3
• 极化性: 36.803223 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: 0.17
• LOG S: -1.87
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4