3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 841832
• 分子式: C23H35N3O4
• 平均质量: 417.5417
• 单一同位素质量: 417.26275662
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1cc3c(OC(C3)C)cc1)CC2)CCN(CCOC)C
• Canonical SMILES: COCCN(CCN1CC2(OC1=O)CCN(CC2)Cc1ccc2c(c1)CC(O2)C)C
• InChI: InChI=1S/C23H35N3O4/c1-18-14-20-15-19(4-5-21(20)29-18)16-25-8-6-23(7-9-25)17-26(22(27)30-23)11-10-24(2)12-13-28-3/h4-5,15,18H,6-14,16-17H2,1-3H3
• InChIKey: AVRRVYGRCYEHEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-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): -3.4452598
• LogD (pH = 7.4): 0.09944278
• Log P: 1.8103392
• 摩尔折射率: 117.1214 cm^3
• 极化性: 45.69356 Å^3
• 极化表面积: 54.48 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: 6
• 质子供体: 0
• Log P: 1.74
• LOG S: -2.72
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 8