2-[(dimethyl-1,3-thiazol-5-yl)methyl]-7-(3-methylbenzoyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 638381
• 分子式: C22H29N3OS
• 平均质量: 383.55016
• 单一同位素质量: 383.20313356
• SMILES: c1(sc(nc1C)C)CN1CC2(CN(C(=O)c3cc(ccc3)C)CCC2)CC1
• Canonical SMILES: Cc1cccc(c1)C(=O)N1CCCC2(C1)CCN(C2)Cc1sc(nc1C)C
• InChI: InChI=1S/C22H29N3OS/c1-16-6-4-7-19(12-16)21(26)25-10-5-8-22(15-25)9-11-24(14-22)13-20-17(2)23-18(3)27-20/h4,6-7,12H,5,8-11,13-15H2,1-3H3
• InChIKey: UWUDXUYTSUMFSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethyl-1,3-thiazol-5-yl)methyl]-7-(3-methylbenzoyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-[(dimethyl-1,3-thiazol-5-yl)methyl]-7-(3-methylbenzoyl)-2,7-diazaspiro[4.5]decane
• 别名: 2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-7-(3-methylbenzoyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.008897391
• LogD (pH = 7.4): 1.6524777
• Log P: 3.1025822
• 摩尔折射率: 111.3899 cm^3
• 极化性: 42.450493 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.59
• LOG S: -4.21
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3