1-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-2-[(2-methoxyethyl)(methyl)amino]ethan-1-one

• ChemBase编号: 747700
• 分子式: C23H37N3O2
• 平均质量: 387.55878
• 单一同位素质量: 387.28857744
• SMILES: N1(C(=O)CN(CCOC)C)CCC2(CC(CN(C2)CC)c2ccccc2)CC1
• Canonical SMILES: COCCN(CC(=O)N1CCC2(CC1)CN(CC)CC(C2)c1ccccc1)C
• InChI: InChI=1S/C23H37N3O2/c1-4-25-17-21(20-8-6-5-7-9-20)16-23(19-25)10-12-26(13-11-23)22(27)18-24(2)14-15-28-3/h5-9,21H,4,10-19H2,1-3H3
• InChIKey: QIPFDWVGBQXHJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-2-[(2-methoxyethyl)(methyl)amino]ethan-1-one
• IUPAC传统名: 1-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-2-[(2-methoxyethyl)(methyl)amino]ethanone
• 别名: 2-(2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)-N-(2-methoxyethyl)-N-methyl-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.166556
• LogD (pH = 7.4): -0.46677244
• Log P: 1.9536151
• 摩尔折射率: 115.5836 cm^3
• 极化性: 45.06149 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.56
• LOG S: -4.21
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7