7-[(3-methylphenyl)methyl]-2-(prop-2-ene-1-sulfonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 391579
• 分子式: C19H26N2O3S
• 平均质量: 362.48634
• 单一同位素质量: 362.1664137
• SMILES: S(=O)(=O)(N1CC2(C(=O)N(Cc3cc(ccc3)C)CCC2)CC1)CC=C
• Canonical SMILES: C=CCS(=O)(=O)N1CCC2(C1)CCCN(C2=O)Cc1cccc(c1)C
• InChI: InChI=1S/C19H26N2O3S/c1-3-12-25(23,24)21-11-9-19(15-21)8-5-10-20(18(19)22)14-17-7-4-6-16(2)13-17/h3-4,6-7,13H,1,5,8-12,14-15H2,2H3
• InChIKey: KLLNNBYBVLNDDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3-methylphenyl)methyl]-2-(prop-2-ene-1-sulfonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(3-methylphenyl)methyl]-2-(prop-2-ene-1-sulfonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(allylsulfonyl)-7-(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): 1.985345
• LogD (pH = 7.4): 1.9853452
• Log P: 1.9853452
• 摩尔折射率: 99.4135 cm^3
• 极化性: 39.013115 Å^3
• 极化表面积: 57.69 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: 4
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.2
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4