7-(cyclopropylmethyl)-2-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 759241
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)Cc2nc(sc2)C)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CC1)Cc1csc(n1)C
• InChI: InChI=1S/C18H25N3O2S/c1-13-19-15(11-24-13)9-16(22)21-8-6-18(12-21)5-2-7-20(17(18)23)10-14-3-4-14/h11,14H,2-10,12H2,1H3
• InChIKey: OHVIJDHSTHXKOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-[(2-methyl-1,3-thiazol-4-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1502391
• LogD (pH = 7.4): 1.1515807
• Log P: 1.1515977
• 摩尔折射率: 92.8132 cm^3
• 极化性: 35.913383 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 1.29
• LOG S: -2.83
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4