7-(2-methoxyethyl)-2-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 353421
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)Cc1cccc(c1)C
• InChI: InChI=1S/C19H28N2O2/c1-16-5-3-6-17(13-16)14-20-10-8-19(15-20)7-4-9-21(18(19)22)11-12-23-2/h3,5-6,13H,4,7-12,14-15H2,1-2H3
• InChIKey: VSFXAOOLMHHALP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methoxyethyl)-2-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-methoxyethyl)-2-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-methoxyethyl)-2-(3-methylbenzyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1121066
• LogD (pH = 7.4): -0.0908504
• Log P: 2.3329976
• 摩尔折射率: 93.2983 cm^3
• 极化性: 36.15956 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.83
• LOG S: -1.77
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4