1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-2-(pyridin-2-ylsulfanyl)propan-1-one

• ChemBase编号: 540286
• 分子式: C19H30N4OS
• 平均质量: 362.5327
• 单一同位素质量: 362.2140326
• SMILES: N1(C(=O)C(Sc2ncccc2)C)CC2(N(CCC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)C(=O)C(Sc1ccccn1)C
• InChI: InChI=1S/C19H30N4OS/c1-16(25-17-7-4-5-10-20-17)18(24)23-12-6-11-22(3)19(15-23)8-13-21(2)14-9-19/h4-5,7,10,16H,6,8-9,11-15H2,1-3H3
• InChIKey: PSTAUOVDYTWTQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-2-(pyridin-2-ylsulfanyl)propan-1-one
• IUPAC传统名: 1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-2-(pyridin-2-ylsulfanyl)propan-1-one
• 别名: 3,7-dimethyl-11-[2-(pyridin-2-ylthio)propanoyl]-3,7,11-triazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.1281128
• LogD (pH = 7.4): -0.518486
• Log P: 1.2117254
• 摩尔折射率: 105.5714 cm^3
• 极化性: 41.07924 Å^3
• 极化表面积: 39.68 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: 4
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.98
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3