7-(2-hydroxyethyl)-2-{[3-(morpholin-4-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 509997
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C12(C(=O)N(CCC2)CCO)CN(Cc2cc(N3CCOCC3)ccc2)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)Cc1cccc(c1)N1CCOCC1
• InChI: InChI=1S/C21H31N3O3/c25-12-9-24-7-2-5-21(20(24)26)6-8-22(17-21)16-18-3-1-4-19(15-18)23-10-13-27-14-11-23/h1,3-4,15,25H,2,5-14,16-17H2
• InChIKey: JEWBOGRYKXXCBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-hydroxyethyl)-2-{[3-(morpholin-4-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-hydroxyethyl)-2-{[3-(morpholin-4-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-hydroxyethyl)-2-(3-morpholin-4-ylbenzyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.358154
• LogD (pH = 7.4): -1.2208357
• Log P: 1.0659931
• 摩尔折射率: 107.009 cm^3
• 极化性: 40.951157 Å^3
• 极化表面积: 56.25 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: 0.39
• LOG S: -2.26
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 5