9-[(5-ethylfuran-2-yl)methyl]-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 694591
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1oc(cc1)CC)CC2)CCc1cnccc1
• Canonical SMILES: CCc1ccc(o1)CN1CCC2(CC1)CCC(=O)N(C2)CCc1cccnc1
• InChI: InChI=1S/C23H31N3O2/c1-2-20-5-6-21(28-20)17-25-14-10-23(11-15-25)9-7-22(27)26(18-23)13-8-19-4-3-12-24-16-19/h3-6,12,16H,2,7-11,13-15,17-18H2,1H3
• InChIKey: AYZXVQCBGLAXNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(5-ethylfuran-2-yl)methyl]-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(5-ethylfuran-2-yl)methyl]-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(5-ethyl-2-furyl)methyl]-2-(2-pyridin-3-ylethyl)-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): -0.6647611
• LogD (pH = 7.4): 1.1569326
• Log P: 2.3769782
• 摩尔折射率: 111.0381 cm^3
• 极化性: 42.865955 Å^3
• 极化表面积: 49.58 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: 2.8
• LOG S: -3.07
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6