9-[5-(methoxymethyl)thiophene-2-carbonyl]-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane

• ChemBase编号: 496014
• 分子式: C23H30N2O2S
• 平均质量: 398.5615
• 单一同位素质量: 398.20279921
• SMILES: c1(C(=O)N2CCC3(CC(CN(C3)C)c3ccccc3)CC2)sc(cc1)COC
• Canonical SMILES: COCc1ccc(s1)C(=O)N1CCC2(CC1)CN(C)CC(C2)c1ccccc1
• InChI: InChI=1S/C23H30N2O2S/c1-24-15-19(18-6-4-3-5-7-18)14-23(17-24)10-12-25(13-11-23)22(26)21-9-8-20(28-21)16-27-2/h3-9,19H,10-17H2,1-2H3
• InChIKey: PMPGVVFNIUEPFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[5-(methoxymethyl)thiophene-2-carbonyl]-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane
• IUPAC传统名: 9-[5-(methoxymethyl)thiophene-2-carbonyl]-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane
• 别名: 9-{[5-(methoxymethyl)-2-thienyl]carbonyl}-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.1793472
• LogD (pH = 7.4): 1.5607857
• Log P: 3.5275562
• 摩尔折射率: 115.2741 cm^3
• 极化性: 44.201942 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.33
• LOG S: -4.95
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4