2-(cyclopropylmethyl)-8-(3-hydroxy-4-methylbenzoyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 821669
• 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)CN(C(=O)c1cc(c(cc1)C)O)CCC2)CC1CC1
• Canonical SMILES: O=C1CCC2(CN1CC1CC1)CCCN(C2)C(=O)c1ccc(c(c1)O)C
• InChI: InChI=1S/C21H28N2O3/c1-15-3-6-17(11-18(15)24)20(26)22-10-2-8-21(13-22)9-7-19(25)23(14-21)12-16-4-5-16/h3,6,11,16,24H,2,4-5,7-10,12-14H2,1H3
• InChIKey: MRIVSHZGLFMQJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-8-(3-hydroxy-4-methylbenzoyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-8-(3-hydroxy-4-methylbenzoyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-8-(3-hydroxy-4-methylbenzoyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.197776
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.302035
• LogD (pH = 7.4): 2.2953005
• Log P: 2.3021224
• 摩尔折射率: 100.902 cm^3
• 极化性: 38.499325 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 1.77
• LOG S: -2.73
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3