1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-(prop-2-en-1-ylsulfanyl)propan-1-one

• ChemBase编号: 528867
• 分子式: C16H29N3OS
• 平均质量: 311.48596
• 单一同位素质量: 311.20313356
• SMILES: N1(C(=O)C(SCC=C)C)CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: C=CCSC(C(=O)N1CCN(C2(C1)CCN(CC2)C)C)C
• InChI: InChI=1S/C16H29N3OS/c1-5-12-21-14(2)15(20)19-11-10-18(4)16(13-19)6-8-17(3)9-7-16/h5,14H,1,6-13H2,2-4H3
• InChIKey: NZUCLERWOVNHCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-(prop-2-en-1-ylsulfanyl)propan-1-one
• IUPAC传统名: 1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-(prop-2-en-1-ylsulfanyl)propan-1-one
• 别名: 4-[2-(allylthio)propanoyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.5996168
• LogD (pH = 7.4): -0.5481329
• Log P: 1.0245689
• 摩尔折射率: 91.8361 cm^3
• 极化性: 35.830494 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 2.47
• LOG S: -3.58
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4