7-methyl-2-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 782790
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: c1(C(=O)N2CC3(C(=O)N(CCC3)C)CC2)sc(nc1)CN1CCCC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)C(=O)c1cnc(s1)CN1CCCC1
• InChI: InChI=1S/C18H26N4O2S/c1-20-7-4-5-18(17(20)24)6-10-22(13-18)16(23)14-11-19-15(25-14)12-21-8-2-3-9-21/h11H,2-10,12-13H2,1H3
• InChIKey: STBGGVQUCXZTIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-{[2-(1-pyrrolidinylmethyl)-1,3-thiazol-5-yl]carbonyl}-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): -0.61819804
• LogD (pH = 7.4): 0.38164622
• Log P: 0.43474016
• 摩尔折射率: 97.9459 cm^3
• 极化性: 37.332687 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.07
• LOG S: -3.21
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3