9-(5,6-dimethylpyridine-3-carbonyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 705383
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1cc(c(nc1)C)C)CC2)CC1OCCC1
• Canonical SMILES: O=C1CCC2(CN1CC1CCCO1)CCN(CC2)C(=O)c1cnc(c(c1)C)C
• InChI: InChI=1S/C22H31N3O3/c1-16-12-18(13-23-17(16)2)21(27)24-9-7-22(8-10-24)6-5-20(26)25(15-22)14-19-4-3-11-28-19/h12-13,19H,3-11,14-15H2,1-2H3
• InChIKey: DTPFAPUIDQFSAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(5,6-dimethylpyridine-3-carbonyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(5,6-dimethylpyridine-3-carbonyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(5,6-dimethylpyridin-3-yl)carbonyl]-2-(tetrahydrofuran-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9261414
• LogD (pH = 7.4): 1.000448
• Log P: 1.0014898
• 摩尔折射率: 107.8224 cm^3
• 极化性: 41.30526 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 0.39
• LOG S: -2.34
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3