2-(2-hydroxyethyl)-8-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 582218
• 分子式: C21H30N2O5
• 平均质量: 390.4733
• 单一同位素质量: 390.21547207
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1c(cc3c(c1)OCCO3)OC)CCC2)CCO
• Canonical SMILES: OCCN1CC2(CCCN(C2)Cc2cc3OCCOc3cc2OC)CCC1=O
• InChI: InChI=1S/C21H30N2O5/c1-26-17-12-19-18(27-9-10-28-19)11-16(17)13-22-6-2-4-21(14-22)5-3-20(25)23(15-21)7-8-24/h11-12,24H,2-10,13-15H2,1H3
• InChIKey: MCNNESJTFXODPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-8-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-8-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-8-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574227
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.726257
• LogD (pH = 7.4): 0.01943025
• Log P: 0.62045264
• 摩尔折射率: 105.3217 cm^3
• 极化性: 41.173412 Å^3
• 极化表面积: 71.47 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: 6
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.87
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 5