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

• ChemBase编号: 545441
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1cnc(N(C)C)cc1)CC2)CC1OCCC1
• Canonical SMILES: O=C1CCC2(CN1CC1CCCO1)CCN(CC2)C(=O)c1ccc(nc1)N(C)C
• InChI: InChI=1S/C22H32N4O3/c1-24(2)19-6-5-17(14-23-19)21(28)25-11-9-22(10-12-25)8-7-20(27)26(16-22)15-18-4-3-13-29-18/h5-6,14,18H,3-4,7-13,15-16H2,1-2H3
• InChIKey: QEJAXAKIHMQGDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[6-(dimethylamino)pyridine-3-carbonyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[6-(dimethylamino)pyridine-3-carbonyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-{[6-(dimethylamino)pyridin-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.95862186
• LogD (pH = 7.4): 1.0577648
• Log P: 1.0591996
• 摩尔折射率: 112.9318 cm^3
• 极化性: 42.60446 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.47
• LOG S: -2.52
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 4