2-(oxolan-2-ylmethyl)-9-[3-(thiophen-3-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 316992
• 分子式: C21H30N2O3S
• 平均质量: 390.5395
• 单一同位素质量: 390.19771383
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CCc1cscc1)CC2)CC1OCCC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1)CCc1cscc1
• InChI: InChI=1S/C21H30N2O3S/c24-19(4-3-17-6-13-27-15-17)22-10-8-21(9-11-22)7-5-20(25)23(16-21)14-18-2-1-12-26-18/h6,13,15,18H,1-5,7-12,14,16H2
• InChIKey: QMFZUJYQCBCQNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(oxolan-2-ylmethyl)-9-[3-(thiophen-3-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(oxolan-2-ylmethyl)-9-[3-(thiophen-3-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(tetrahydrofuran-2-ylmethyl)-9-[3-(3-thienyl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7795463
• LogD (pH = 7.4): 1.7795466
• Log P: 1.7795466
• 摩尔折射率: 106.1048 cm^3
• 极化性: 41.23217 Å^3
• 极化表面积: 49.85 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: 1.83
• LOG S: -3.61
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5