8-(1,2,3,4-tetrahydroisoquinoline-2-sulfonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 841378
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: S(=O)(=O)(N1Cc2c(CC1)cccc2)N1CCC2(CC(=O)NC2)CC1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)S(=O)(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C17H23N3O3S/c21-16-11-17(13-18-16)6-9-19(10-7-17)24(22,23)20-8-5-14-3-1-2-4-15(14)12-20/h1-4H,5-13H2,(H,18,21)
• InChIKey: WSOSZOWOENZABB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1,2,3,4-tetrahydroisoquinoline-2-sulfonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(3,4-dihydro-1H-isoquinoline-2-sulfonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(3,4-dihydro-2(1H)-isoquinolinylsulfonyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.051078
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1159403
• LogD (pH = 7.4): -0.11593951
• Log P: -0.115939416
• 摩尔折射率: 92.015 cm^3
• 极化性: 36.462563 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.87
• LOG S: -2.31
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 0