2-(3-hydroxypropyl)-9-(3-methoxy-4-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 675862
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CCCO)CC1)c1cc(c(cc1)C)OC
• Canonical SMILES: OCCCN1CC2(CCN(CC2)C(=O)c2ccc(c(c2)OC)C)CCC1=O
• InChI: InChI=1S/C21H30N2O4/c1-16-4-5-17(14-18(16)27-2)20(26)22-11-8-21(9-12-22)7-6-19(25)23(15-21)10-3-13-24/h4-5,14,24H,3,6-13,15H2,1-2H3
• InChIKey: VHSCPUKWNXHGQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.932523
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.881389
• LogD (pH = 7.4): 0.88138944
• Log P: 0.88138944
• 摩尔折射率: 104.754 cm^3
• 极化性: 39.93084 Å^3
• 极化表面积: 70.08 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: 4
• 质子供体: 1
• Log P: 1.25
• LOG S: -3.0
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5