N-(3-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}-3-oxopropyl)methanesulfonamide

• ChemBase编号: 733342
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: S(=O)(=O)(NCCC(=O)N1CCC2(N(CC(C2)c2ccccc2)C)CC1)C
• Canonical SMILES: O=C(N1CCC2(CC1)CC(CN2C)c1ccccc1)CCNS(=O)(=O)C
• InChI: InChI=1S/C19H29N3O3S/c1-21-15-17(16-6-4-3-5-7-16)14-19(21)9-12-22(13-10-19)18(23)8-11-20-26(2,24)25/h3-7,17,20H,8-15H2,1-2H3
• InChIKey: SIISNPQFLSSUNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}-3-oxopropyl)methanesulfonamide
• IUPAC传统名: N-(3-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}-3-oxopropyl)methanesulfonamide
• 别名: N-[3-(1-methyl-3-phenyl-1,8-diazaspiro[4.5]dec-8-yl)-3-oxopropyl]methanesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 11.232933
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5326936
• LogD (pH = 7.4): -2.4329991
• Log P: -0.32057074
• 摩尔折射率: 102.8115 cm^3
• 极化性: 40.787464 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 1.26
• LOG S: -3.04
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4