8-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 708390
• 分子式: C19H26N2O4S
• 平均质量: 378.48574
• 单一同位素质量: 378.16132832
• SMILES: S(=O)(=O)(c1c2c(c(cc1)OC)CCCC2)N1CCC2(CC(=O)NC2)CC1
• Canonical SMILES: COc1ccc(c2c1CCCC2)S(=O)(=O)N1CCC2(CC1)CNC(=O)C2
• InChI: InChI=1S/C19H26N2O4S/c1-25-16-6-7-17(15-5-3-2-4-14(15)16)26(23,24)21-10-8-19(9-11-21)12-18(22)20-13-19/h6-7H,2-5,8-13H2,1H3,(H,20,22)
• InChIKey: JOKYENKKILPKSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-ylsulfonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(4-methoxy-5,6,7,8-tetrahydro-1-naphthalenyl)sulfonyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 13.637692
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5375102
• LogD (pH = 7.4): 1.53751
• Log P: 1.5375103
• 摩尔折射率: 99.6191 cm^3
• 极化性: 39.124657 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.23
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 2