2-[(2-methoxyethyl)(methyl)amino]-1-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}ethan-1-one

• ChemBase编号: 422531
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: C12(N(CC(C1)c1ccccc1)C)CCN(C(=O)CN(CCOC)C)CC2
• Canonical SMILES: COCCN(CC(=O)N1CCC2(CC1)CC(CN2C)c1ccccc1)C
• InChI: InChI=1S/C21H33N3O2/c1-22(13-14-26-3)17-20(25)24-11-9-21(10-12-24)15-19(16-23(21)2)18-7-5-4-6-8-18/h4-8,19H,9-17H2,1-3H3
• InChIKey: NTOLIRGZYJQKEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-methoxyethyl)(methyl)amino]-1-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}ethan-1-one
• IUPAC传统名: 2-[(2-methoxyethyl)(methyl)amino]-1-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}ethanone
• 别名: (2-methoxyethyl)methyl[2-(1-methyl-3-phenyl-1,8-diazaspiro[4.5]dec-8-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): -4.0267005
• LogD (pH = 7.4): -1.4321717
• Log P: 1.1167359
• 摩尔折射率: 106.1801 cm^3
• 极化性: 41.373894 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: 1.59
• LOG S: -3.18
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6