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

• ChemBase编号: 329892
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: N1(C(=O)CN(CCOC)C)CCC2(CC(CN(C2)C)c2ccccc2)CC1
• Canonical SMILES: COCCN(CC(=O)N1CCC2(CC1)CN(C)CC(C2)c1ccccc1)C
• InChI: InChI=1S/C22H35N3O2/c1-23(13-14-27-3)17-21(26)25-11-9-22(10-12-25)15-20(16-24(2)18-22)19-7-5-4-6-8-19/h4-8,20H,9-18H2,1-3H3
• InChIKey: GXGICASDMZIBKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.4630656
• LogD (pH = 7.4): -0.58631206
• Log P: 1.5968071
• 摩尔折射率: 110.835 cm^3
• 极化性: 43.217598 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.66
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6