8-(5-chloropyridine-2-carbonyl)-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 833896
• 分子式: C21H22ClN3O4
• 平均质量: 415.87008
• 单一同位素质量: 415.12988388
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1ncc(cc1)Cl)CC2)CCOc1ccccc1
• Canonical SMILES: Clc1ccc(nc1)C(=O)N1CCC2(CC1)OC(=O)N(C2)CCOc1ccccc1
• InChI: InChI=1S/C21H22ClN3O4/c22-16-6-7-18(23-14-16)19(26)24-10-8-21(9-11-24)15-25(20(27)29-21)12-13-28-17-4-2-1-3-5-17/h1-7,14H,8-13,15H2
• InChIKey: JAJBIUSQHSKROL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-chloropyridine-2-carbonyl)-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(5-chloropyridine-2-carbonyl)-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(5-chloropyridin-2-yl)carbonyl]-3-(2-phenoxyethyl)-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): 2.3127456
• LogD (pH = 7.4): 2.3127458
• Log P: 2.3127458
• 摩尔折射率: 107.0244 cm^3
• 极化性: 41.511913 Å^3
• 极化表面积: 71.97 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: 5
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.55
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 5