7-({3-[2-(dimethylamino)ethoxy]phenyl}methyl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 569025
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: C1(=O)N(CC2(O1)CN(Cc1cc(OCCN(C)C)ccc1)CCC2)C
• Canonical SMILES: CN(CCOc1cccc(c1)CN1CCCC2(C1)OC(=O)N(C2)C)C
• InChI: InChI=1S/C19H29N3O3/c1-20(2)10-11-24-17-7-4-6-16(12-17)13-22-9-5-8-19(15-22)14-21(3)18(23)25-19/h4,6-7,12H,5,8-11,13-15H2,1-3H3
• InChIKey: AEDTYMNXAWEGJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-({3-[2-(dimethylamino)ethoxy]phenyl}methyl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-({3-[2-(dimethylamino)ethoxy]phenyl}methyl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-{3-[2-(dimethylamino)ethoxy]benzyl}-3-methyl-1-oxa-3,7-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): -3.5033016
• LogD (pH = 7.4): -0.08356848
• Log P: 1.8582542
• 摩尔折射率: 98.1287 cm^3
• 极化性: 38.437737 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.66
• LOG S: -2.14
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 6