9-{[2-(morpholin-4-yl)quinolin-3-yl]methyl}-6-oxa-9-azaspiro[4.5]decane

• ChemBase编号: 613724
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(c(cc2c(n1)cccc2)CN1CC2(OCC1)CCCC2)N1CCOCC1
• Canonical SMILES: O1CCN(CC1)c1nc2ccccc2cc1CN1CCOC2(C1)CCCC2
• InChI: InChI=1S/C22H29N3O2/c1-2-6-20-18(5-1)15-19(21(23-20)25-10-12-26-13-11-25)16-24-9-14-27-22(17-24)7-3-4-8-22/h1-2,5-6,15H,3-4,7-14,16-17H2
• InChIKey: NMVTXINNVLKRFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{[2-(morpholin-4-yl)quinolin-3-yl]methyl}-6-oxa-9-azaspiro[4.5]decane
• IUPAC传统名: 9-{[2-(morpholin-4-yl)quinolin-3-yl]methyl}-6-oxa-9-azaspiro[4.5]decane
• 别名: 2-morpholin-4-yl-3-(6-oxa-9-azaspiro[4.5]dec-9-ylmethyl)quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7490461
• LogD (pH = 7.4): 3.3322654
• Log P: 3.6162684
• 摩尔折射率: 107.7159 cm^3
• 极化性: 42.75442 Å^3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.12
• LOG S: -1.83
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 3