8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[2-(dimethylamino)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 361122
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1cc3c(OCCO3)cc1)CC2)CCN(C)C
• Canonical SMILES: CN(CCN1CC2(OC1=O)CCN(CC2)Cc1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C20H29N3O4/c1-21(2)9-10-23-15-20(27-19(23)24)5-7-22(8-6-20)14-16-3-4-17-18(13-16)26-12-11-25-17/h3-4,13H,5-12,14-15H2,1-2H3
• InChIKey: CEICDBWJSWKFLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[2-(dimethylamino)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[2-(dimethylamino)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[2-(dimethylamino)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.1745424
• LogD (pH = 7.4): -0.66461927
• Log P: 1.071655
• 摩尔折射率: 102.8437 cm^3
• 极化性: 40.24052 Å^3
• 极化表面积: 54.48 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: 6
• 质子供体: 0
• Log P: 1.81
• LOG S: -2.48
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 5