9-ethyl-1-methyl-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 511552
• 分子式: C19H30N4O2S
• 平均质量: 378.5321
• 单一同位素质量: 378.20894722
• SMILES: N1(C(=O)CCc2c(ncs2)C)CC2(N(CC1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)C(=O)CCc1scnc1C
• InChI: InChI=1S/C19H30N4O2S/c1-4-22-10-9-19(8-7-18(22)25)13-23(12-11-21(19)3)17(24)6-5-16-15(2)20-14-26-16/h14H,4-13H2,1-3H3
• InChIKey: BJEGLAXRUXAVEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-ethyl-1-methyl-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-ethyl-1-methyl-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-ethyl-1-methyl-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8938034
• LogD (pH = 7.4): -0.17392679
• Log P: 0.33853954
• 摩尔折射率: 103.7297 cm^3
• 极化性: 39.995564 Å^3
• 极化表面积: 56.75 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: 0
• Log P: 1.41
• LOG S: -3.16
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4