7-(cyclopropylmethyl)-2-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 827496
• 分子式: C24H36N2O2
• 平均质量: 384.55484
• 单一同位素质量: 384.2776784
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(Cc2ccc(CCC(O)(C)C)cc2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)Cc1ccc(cc1)CCC(O)(C)C)CC1CC1
• InChI: InChI=1S/C24H36N2O2/c1-23(2,28)12-10-19-4-6-20(7-5-19)16-25-15-13-24(18-25)11-3-14-26(22(24)27)17-21-8-9-21/h4-7,21,28H,3,8-18H2,1-2H3
• InChIKey: NVFCZYXHTPCUQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-[4-(3-hydroxy-3-methylbutyl)benzyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.385125
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.11836456
• LogD (pH = 7.4): 0.99758106
• Log P: 3.3101606
• 摩尔折射率: 114.3845 cm^3
• 极化性: 44.57053 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.68
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7