2-cyclopropyl-9-(3-methoxy-2-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 682455
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1c(c(OC)ccc1)C)CC2)C1CC1
• Canonical SMILES: COc1cccc(c1C)C(=O)N1CCC2(CC1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C21H28N2O3/c1-15-17(4-3-5-18(15)26-2)20(25)22-12-10-21(11-13-22)9-8-19(24)23(14-21)16-6-7-16/h3-5,16H,6-14H2,1-2H3
• InChIKey: XZMWKAJZBXOEIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-9-(3-methoxy-2-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-9-(3-methoxy-2-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-9-(3-methoxy-2-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9770958
• LogD (pH = 7.4): 1.9770962
• Log P: 1.9770962
• 摩尔折射率: 100.8075 cm^3
• 极化性: 38.571117 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: 2.03
• LOG S: -3.53
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3