3,7-dimethyl-11-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-3,7,11-triazaspiro[5.6]dodecane

• ChemBase编号: 407846
• 分子式: C19H32N4OS
• 平均质量: 364.54858
• 单一同位素质量: 364.22968266
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1CC2(N(CCC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)C(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C19H32N4OS/c1-14(2)17-20-15(3)16(25-17)18(24)23-10-6-9-22(5)19(13-23)7-11-21(4)12-8-19/h14H,6-13H2,1-5H3
• InChIKey: NYAJQVHWKNEKEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,7-dimethyl-11-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-3,7,11-triazaspiro[5.6]dodecane
• IUPAC传统名: 11-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• 别名: 11-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-3,7-dimethyl-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): -2.7676318
• LogD (pH = 7.4): -0.23585907
• Log P: 1.4180816
• 摩尔折射率: 104.4121 cm^3
• 极化性: 40.010628 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.9
• LOG S: -3.48
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 2