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

• ChemBase编号: 650031
• 分子式: C20H30N4O2S
• 平均质量: 390.5428
• 单一同位素质量: 390.20894722
• SMILES: N1(C(=O)Cc2nc(sc2)C)CC2(N(CC1)C)CCN(C(=O)CC2)CC1CC1
• Canonical SMILES: Cc1scc(n1)CC(=O)N1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C
• InChI: InChI=1S/C20H30N4O2S/c1-15-21-17(13-27-15)11-19(26)24-10-9-22(2)20(14-24)6-5-18(25)23(8-7-20)12-16-3-4-16/h13,16H,3-12,14H2,1-2H3
• InChIKey: ZMEMBVFYVLHETF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-1-methyl-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-1-methyl-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)acetyl]-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): -1.6084592
• LogD (pH = 7.4): 0.09453599
• Log P: 0.56284565
• 摩尔折射率: 105.8612 cm^3
• 极化性: 41.11187 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: 1.47
• LOG S: -3.3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4