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

• ChemBase编号: 822688
• 分子式: C25H33N3O
• 平均质量: 391.54902
• 单一同位素质量: 391.26236269
• SMILES: C(=O)(N1CCC2(CC(CN(C2)C)c2ccccc2)CC1)CN(c1ccccc1)C
• Canonical SMILES: CN1CC(CC2(C1)CCN(CC2)C(=O)CN(c1ccccc1)C)c1ccccc1
• InChI: InChI=1S/C25H33N3O/c1-26-18-22(21-9-5-3-6-10-21)17-25(20-26)13-15-28(16-14-25)24(29)19-27(2)23-11-7-4-8-12-23/h3-12,22H,13-20H2,1-2H3
• InChIKey: AQOUWTQZTOUPGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.591625
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.18669353
• LogD (pH = 7.4): 1.5681323
• Log P: 3.5349028
• 摩尔折射率: 120.29 cm^3
• 极化性: 46.23508 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.38
• LOG S: -5.79
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4