8-[(4-chloro-3-fluorophenyl)methyl]-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 532630
• 分子式: C20H29ClFN3O3
• 平均质量: 413.9139632
• 单一同位素质量: 413.1881477
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1cc(c(cc1)Cl)F)CC2)CCN(CCOC)C
• Canonical SMILES: COCCN(CCN1CC2(OC1=O)CCN(CC2)Cc1ccc(c(c1)F)Cl)C
• InChI: InChI=1S/C20H29ClFN3O3/c1-23(11-12-27-2)9-10-25-15-20(28-19(25)26)5-7-24(8-6-20)14-16-3-4-17(21)18(22)13-16/h3-4,13H,5-12,14-15H2,1-2H3
• InChIKey: RNXJXLRXFLRCDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-chloro-3-fluorophenyl)methyl]-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(4-chloro-3-fluorophenyl)methyl]-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(4-chloro-3-fluorobenzyl)-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.962259
• LogD (pH = 7.4): 1.275209
• Log P: 2.2582936
• 摩尔折射率: 107.951 cm^3
• 极化性: 41.906643 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.08
• LOG S: -2.99
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 8