8-(4-methylbenzoyl)-2-(oxolan-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 523363
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)c1ccc(cc1)C)CC2)CC1OCCC1
• Canonical SMILES: Cc1ccc(cc1)C(=O)N1CCC2(CC1)CC(=O)N(C2)CC1CCCO1
• InChI: InChI=1S/C21H28N2O3/c1-16-4-6-17(7-5-16)20(25)22-10-8-21(9-11-22)13-19(24)23(15-21)14-18-3-2-12-26-18/h4-7,18H,2-3,8-15H2,1H3
• InChIKey: QXZPJNQEMHINKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-methylbenzoyl)-2-(oxolan-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(4-methylbenzoyl)-2-(oxolan-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(4-methylbenzoyl)-2-(tetrahydro-2-furanylmethyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6432228
• LogD (pH = 7.4): 1.6432233
• Log P: 1.6432233
• 摩尔折射率: 100.7868 cm^3
• 极化性: 38.58548 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 0.88
• LOG S: -2.55
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3