8-[5-(methoxymethyl)thiophene-2-carbonyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 499185
• 分子式: C19H28N2O4S
• 平均质量: 380.50162
• 单一同位素质量: 380.17697839
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1sc(cc1)COC)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)c1ccc(s1)COC)C
• InChI: InChI=1S/C19H28N2O4S/c1-4-5-14(2)21-13-19(25-18(21)23)8-10-20(11-9-19)17(22)16-7-6-15(26-16)12-24-3/h6-7,14H,4-5,8-13H2,1-3H3
• InChIKey: LSEXGLAXMCGHGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[5-(methoxymethyl)thiophene-2-carbonyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[5-(methoxymethyl)thiophene-2-carbonyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-{[5-(methoxymethyl)-2-thienyl]carbonyl}-3-(1-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5580451
• LogD (pH = 7.4): 2.5580451
• Log P: 2.5580451
• 摩尔折射率: 100.7298 cm^3
• 极化性: 38.811737 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.68
• LOG S: -4.26
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6