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

• ChemBase编号: 350705
• 分子式: C19H28N2O2S
• 平均质量: 348.50282
• 单一同位素质量: 348.18714915
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1sc(cc1)C1CCCC1)CCC2)C
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)Cc1ccc(s1)C1CCCC1
• InChI: InChI=1S/C19H28N2O2S/c1-20-14-19(23-18(20)22)9-4-11-21(12-10-19)13-16-7-8-17(24-16)15-5-2-3-6-15/h7-8,15H,2-6,9-14H2,1H3
• InChIKey: UAXBPLQNRDROHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.50320137
• LogD (pH = 7.4): 2.01983
• Log P: 3.772982
• 摩尔折射率: 96.8534 cm^3
• 极化性: 37.767227 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 3.72
• LOG S: -3.91
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3