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

• ChemBase编号: 329040
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1ncc(cc1)C)CC2)CC1OCCC1
• Canonical SMILES: Cc1ccc(nc1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1
• InChI: InChI=1S/C21H29N3O3/c1-16-4-5-18(22-13-16)20(26)23-10-8-21(9-11-23)7-6-19(25)24(15-21)14-17-3-2-12-27-17/h4-5,13,17H,2-3,6-12,14-15H2,1H3
• InChIKey: GXJPZNKNNBNMJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(5-methylpyridine-2-carbonyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(5-methylpyridine-2-carbonyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(5-methylpyridin-2-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): 1.2559267
• LogD (pH = 7.4): 1.2559694
• Log P: 1.2559699
• 摩尔折射率: 102.8589 cm^3
• 极化性: 39.548138 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: 0.22
• LOG S: -3.41
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3