2-[5-(methoxymethyl)thiophene-2-carbonyl]-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 329912
• 分子式: C23H30N2O2S
• 平均质量: 398.5615
• 单一同位素质量: 398.20279921
• SMILES: N1(C(=O)c2sc(cc2)COC)CC2(CN(Cc3cc(ccc3)C)CCC2)CC1
• Canonical SMILES: COCc1ccc(s1)C(=O)N1CCC2(C1)CCCN(C2)Cc1cccc(c1)C
• InChI: InChI=1S/C23H30N2O2S/c1-18-5-3-6-19(13-18)14-24-11-4-9-23(16-24)10-12-25(17-23)22(26)21-8-7-20(28-21)15-27-2/h3,5-8,13H,4,9-12,14-17H2,1-2H3
• InChIKey: KRJVBYNTHOYFAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(methoxymethyl)thiophene-2-carbonyl]-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-[5-(methoxymethyl)thiophene-2-carbonyl]-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 2-{[5-(methoxymethyl)-2-thienyl]carbonyl}-7-(3-methylbenzyl)-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): 0.802378
• LogD (pH = 7.4): 2.4179082
• Log P: 3.9780126
• 摩尔折射率: 115.6063 cm^3
• 极化性: 44.19996 Å^3
• 极化表面积: 32.78 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: 3.58
• LOG S: -4.21
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4