7-(2-hydroxyethyl)-2-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 705411
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: C12(C(=O)N(CCC2)CCO)CN(Cc2c(cc3c(c2)CCC3)OC)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)Cc1cc2CCCc2cc1OC
• InChI: InChI=1S/C21H30N2O3/c1-26-19-13-17-5-2-4-16(17)12-18(19)14-22-9-7-21(15-22)6-3-8-23(10-11-24)20(21)25/h12-13,24H,2-11,14-15H2,1H3
• InChIKey: AUEWMPLUDJRLAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-hydroxyethyl)-2-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-hydroxyethyl)-2-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-hydroxyethyl)-2-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2874196
• LogD (pH = 7.4): 0.1618146
• Log P: 2.026464
• 摩尔折射率: 102.8503 cm^3
• 极化性: 39.636204 Å^3
• 极化表面积: 53.01 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: 2.28
• LOG S: -3.76
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5