8-[(2R)-2-hydroxy-2-phenylethyl]-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 690519
• 分子式: C24H30N2O3
• 平均质量: 394.5066
• 单一同位素质量: 394.22564283
• SMILES: N1(C(=O)CC2(C1)CCN(C[C@@H](c1ccccc1)O)CC2)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC2(CC1=O)CCN(CC2)C[C@@H](c1ccccc1)O
• InChI: InChI=1S/C24H30N2O3/c1-29-21-9-5-6-19(14-21)16-26-18-24(15-23(26)28)10-12-25(13-11-24)17-22(27)20-7-3-2-4-8-20/h2-9,14,22,27H,10-13,15-18H2,1H3/t22-/m0/s1
• InChIKey: IEMSFQKNFCSGHW-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2R)-2-hydroxy-2-phenylethyl]-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(2R)-2-hydroxy-2-phenylethyl]-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(2R)-2-hydroxy-2-phenylethyl]-2-(3-methoxybenzyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.111637
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7864696
• LogD (pH = 7.4): 0.8941471
• Log P: 2.291084
• 摩尔折射率: 114.2001 cm^3
• 极化性: 44.588905 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.8
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6