7-(cyclopropylmethyl)-2-(2-hydroxynaphthalene-1-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 666520
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)c2c3c(ccc2O)cccc3)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1c(O)ccc2c1cccc2)CC1CC1
• InChI: InChI=1S/C23H26N2O3/c26-19-9-8-17-4-1-2-5-18(17)20(19)21(27)25-13-11-23(15-25)10-3-12-24(22(23)28)14-16-6-7-16/h1-2,4-5,8-9,16,26H,3,6-7,10-15H2
• InChIKey: ILTOPEMVEQUMPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-(2-hydroxynaphthalene-1-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-(2-hydroxynaphthalene-1-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-(2-hydroxy-1-naphthoyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 7.985192
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3382266
• LogD (pH = 7.4): 3.2401345
• Log P: 3.339636
• 摩尔折射率: 107.9158 cm^3
• 极化性: 42.391678 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: 2.64
• LOG S: -3.63
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3