9-ethyl-4-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 433941
• 分子式: C19H32N4OS
• 平均质量: 364.54858
• 单一同位素质量: 364.22968266
• SMILES: c1(sc(nc1CC)C)CN1CC2(N(CC1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)Cc1sc(nc1CC)C
• InChI: InChI=1S/C19H32N4OS/c1-5-16-17(25-15(3)20-16)13-22-12-11-21(4)19(14-22)8-7-18(24)23(6-2)10-9-19/h5-14H2,1-4H3
• InChIKey: LZYWAALOILWUOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-ethyl-4-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-ethyl-4-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-ethyl-4-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1-methyl-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): -1.6482918
• LogD (pH = 7.4): 0.05866477
• Log P: 1.3808104
• 摩尔折射率: 103.6618 cm^3
• 极化性: 40.20614 Å^3
• 极化表面积: 39.68 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: 1.69
• LOG S: -3.3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4