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

• ChemBase编号: 316280
• 分子式: C18H29N3O2S
• 平均质量: 351.50676
• 单一同位素质量: 351.19804818
• SMILES: C12(C(=O)N(CCCOC)CCC2)CN(Cc2nc(sc2)CC)CC1
• Canonical SMILES: COCCCN1CCCC2(C1=O)CCN(C2)Cc1csc(n1)CC
• InChI: InChI=1S/C18H29N3O2S/c1-3-16-19-15(13-24-16)12-20-10-7-18(14-20)6-4-8-21(17(18)22)9-5-11-23-2/h13H,3-12,14H2,1-2H3
• InChIKey: JNIBRAGMRBYKCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0733945
• LogD (pH = 7.4): 0.6956486
• Log P: 1.4434011
• 摩尔折射率: 96.8763 cm^3
• 极化性: 37.62676 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.52
• LOG S: -3.06
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7