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

• ChemBase编号: 735516
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: C(=O)(c1c(c(ccc1)C)O)N1CC2(CN(C(=O)CC2)CC2CC2)CCC1
• Canonical SMILES: O=C1CCC2(CN1CC1CC1)CCCN(C2)C(=O)c1cccc(c1O)C
• InChI: InChI=1S/C21H28N2O3/c1-15-4-2-5-17(19(15)25)20(26)22-11-3-9-21(13-22)10-8-18(24)23(14-21)12-16-6-7-16/h2,4-5,16,25H,3,6-14H2,1H3
• InChIKey: ZXKODUWSZLZYPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.551404
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9517388
• LogD (pH = 7.4): 2.922716
• Log P: 2.9521224
• 摩尔折射率: 100.902 cm^3
• 极化性: 38.50142 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: 2.13
• LOG S: -3.04
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3