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

• ChemBase编号: 846645
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: C(=O)(c1c(c(O)ccc1)C)N1CCC2(CN(C(=O)CC2)Cc2ccncc2)CC1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccncc1)CCN(CC2)C(=O)c1cccc(c1C)O
• InChI: InChI=1S/C23H27N3O3/c1-17-19(3-2-4-20(17)27)22(29)25-13-9-23(10-14-25)8-5-21(28)26(16-23)15-18-6-11-24-12-7-18/h2-4,6-7,11-12,27H,5,8-10,13-16H2,1H3
• InChIKey: HFFUEEGWTXENQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.277469
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7627622
• LogD (pH = 7.4): 1.8651323
• Log P: 1.8724383
• 摩尔折射率: 111.5697 cm^3
• 极化性: 42.39366 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.9
• LOG S: -0.96
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3