9-[2-(adamantan-1-ylsulfanyl)acetyl]-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 737573
• 分子式: C20H31N3O2S
• 平均质量: 377.54404
• 单一同位素质量: 377.21369825
• SMILES: C12(C(=O)NCCN1)CCN(C(=O)CSC13CC4CC(C1)CC(C3)C4)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)NCCNC2=O)CSC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C20H31N3O2S/c24-17(23-5-1-20(2-6-23)18(25)21-3-4-22-20)13-26-19-10-14-7-15(11-19)9-16(8-14)12-19/h14-16,22H,1-13H2,(H,21,25)
• InChIKey: FDIIPGUIYAZCAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(adamantan-1-ylsulfanyl)acetyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-[2-(adamantan-1-ylsulfanyl)acetyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-[(1-adamantylthio)acetyl]-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 13.818167
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2861072
• LogD (pH = 7.4): 0.19523266
• Log P: 0.40580812
• 摩尔折射率: 103.5346 cm^3
• 极化性: 40.939934 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.95
• LOG S: -3.62
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3