8-[(5-phenylthiophen-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 720661
• 分子式: C19H22N2O2S
• 平均质量: 342.45518
• 单一同位素质量: 342.14019895
• SMILES: s1c(ccc1CN1CCC2(OC(=O)NC2)CCC1)c1ccccc1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)Cc1ccc(s1)c1ccccc1
• InChI: InChI=1S/C19H22N2O2S/c22-18-20-14-19(23-18)9-4-11-21(12-10-19)13-16-7-8-17(24-16)15-5-2-1-3-6-15/h1-3,5-8H,4,9-14H2,(H,20,22)
• InChIKey: UNCMYLIIUNWYDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-phenylthiophen-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-[(5-phenylthiophen-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[(5-phenyl-2-thienyl)methyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 13.325432
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.02257237
• LogD (pH = 7.4): 1.3566732
• Log P: 3.3903773
• 摩尔折射率: 95.4253 cm^3
• 极化性: 38.47492 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 3.74
• LOG S: -3.88
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3