N-methyl-2-[9-oxo-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]-N-(propan-2-yl)acetamide

• ChemBase编号: 855293
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(C(=O)CCC2(C1)CN(CC(=O)N(C(C)C)C)CCC2)Cc1ncccc1
• Canonical SMILES: CN(C(=O)CN1CCCC2(C1)CCC(=O)N(C2)Cc1ccccn1)C(C)C
• InChI: InChI=1S/C21H32N4O2/c1-17(2)23(3)20(27)14-24-12-6-9-21(15-24)10-8-19(26)25(16-21)13-18-7-4-5-11-22-18/h4-5,7,11,17H,6,8-10,12-16H2,1-3H3
• InChIKey: KMYFNUZDDHZJMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[9-oxo-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]-N-(propan-2-yl)acetamide
• IUPAC传统名: N-isopropyl-N-methyl-2-[9-oxo-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]acetamide
• 别名: N-isopropyl-N-methyl-2-[9-oxo-8-(2-pyridinylmethyl)-2,8-diazaspiro[5.5]undec-2-yl]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5907673
• LogD (pH = 7.4): 0.15557548
• Log P: 0.7106687
• 摩尔折射率: 105.7973 cm^3
• 极化性: 41.378094 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 0.86
• LOG S: -1.35
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5