2-cyclopropyl-9-[(3-hydroxyphenyl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 413667
• 分子式: C25H30N2O2
• 平均质量: 390.5179
• 单一同位素质量: 390.23072821
• SMILES: N1(C(=O)C(CC2(C1)CCN(Cc1cc(O)ccc1)CC2)c1ccccc1)C1CC1
• Canonical SMILES: Oc1cccc(c1)CN1CCC2(CC1)CC(c1ccccc1)C(=O)N(C2)C1CC1
• InChI: InChI=1S/C25H30N2O2/c28-22-8-4-5-19(15-22)17-26-13-11-25(12-14-26)16-23(20-6-2-1-3-7-20)24(29)27(18-25)21-9-10-21/h1-8,15,21,23,28H,9-14,16-18H2
• InChIKey: NWNAXKDGSFVZJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-9-[(3-hydroxyphenyl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-9-[(3-hydroxyphenyl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-9-(3-hydroxybenzyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.482391
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.77657235
• LogD (pH = 7.4): 2.5251045
• Log P: 3.3749402
• 摩尔折射率: 115.6244 cm^3
• 极化性: 45.024784 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.2
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4