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

• ChemBase编号: 733180
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(=O)CC2(C1)CCN(C[C@@H](CO)C)CC2)Cc1cc(OC)ccc1
• Canonical SMILES: OC[C@H](CN1CCC2(CC1)CC(=O)N(C2)Cc1cccc(c1)OC)C
• InChI: InChI=1S/C20H30N2O3/c1-16(14-23)12-21-8-6-20(7-9-21)11-19(24)22(15-20)13-17-4-3-5-18(10-17)25-2/h3-5,10,16,23H,6-9,11-15H2,1-2H3/t16-/m0/s1
• InChIKey: XDWNHPYOUDQZKC-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.440296
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3013988
• LogD (pH = 7.4): -0.9184397
• Log P: 1.0461273
• 摩尔折射率: 99.1991 cm^3
• 极化性: 38.678833 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: 1.34
• LOG S: -2.87
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6