3-(4-methyl-1,3-thiazol-5-yl)-1-{7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}propan-1-one

• ChemBase编号: 442890
• 分子式: C23H31N3OS
• 平均质量: 397.57674
• 单一同位素质量: 397.21878363
• SMILES: N1(C(=O)CCc2c(ncs2)C)CC2(CN(Cc3cc(ccc3)C)CCC2)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1)CCN(C2)C(=O)CCc1scnc1C
• InChI: InChI=1S/C23H31N3OS/c1-18-5-3-6-20(13-18)14-25-11-4-9-23(15-25)10-12-26(16-23)22(27)8-7-21-19(2)24-17-28-21/h3,5-6,13,17H,4,7-12,14-16H2,1-2H3
• InChIKey: ZDWWQYADUVMUEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-1-{7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}propan-1-one
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-1-{7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}propan-1-one
• 别名: 7-(3-methylbenzyl)-2-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-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): 0.18450809
• LogD (pH = 7.4): 1.7602509
• Log P: 3.4042516
• 摩尔折射率: 115.7556 cm^3
• 极化性: 44.590614 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.17
• LOG S: -4.0
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5