1-{2-[(4S)-4-hydroxy-3,3,4-trimethylpiperidine-1-carbonyl]phenyl}-1,3-diazinane-2,4-dione

• ChemBase编号: 861736
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: C1(=O)N(c2c(C(=O)N3CC([C@](CC3)(O)C)(C)C)cccc2)CCC(=O)N1
• Canonical SMILES: O=C1CCN(C(=O)N1)c1ccccc1C(=O)N1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C19H25N3O4/c1-18(2)12-21(11-9-19(18,3)26)16(24)13-6-4-5-7-14(13)22-10-8-15(23)20-17(22)25/h4-7,26H,8-12H2,1-3H3,(H,20,23,25)/t19-/m0/s1
• InChIKey: IBEHTOKHNPEQAF-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(4S)-4-hydroxy-3,3,4-trimethylpiperidine-1-carbonyl]phenyl}-1,3-diazinane-2,4-dione
• IUPAC传统名: 1-{2-[(4S)-4-hydroxy-3,3,4-trimethylpiperidine-1-carbonyl]phenyl}-1,3-diazinane-2,4-dione
• 别名: 1-(2-{[(4S)-4-hydroxy-3,3,4-trimethyl-1-piperidinyl]carbonyl}phenyl)dihydro-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 11.12383
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5367294
• LogD (pH = 7.4): 0.5366495
• Log P: 0.5367306
• 摩尔折射率: 96.4134 cm^3
• 极化性: 36.87489 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.18
• LOG S: -2.12
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 2