4-tert-butyl-6-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidine-1-carbonyl]-1,2-dihydropyrimidin-2-one

• ChemBase编号: 550946
• 分子式: C18H29N3O4
• 平均质量: 351.44056
• 单一同位素质量: 351.21580642
• SMILES: c1(C(=O)N2CC([C@](CC2)(O)COC)(C)C)cc(nc(=O)[nH]1)C(C)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)c1cc(nc(=O)[nH]1)C(C)(C)C
• InChI: InChI=1S/C18H29N3O4/c1-16(2,3)13-9-12(19-15(23)20-13)14(22)21-8-7-18(24,11-25-6)17(4,5)10-21/h9,24H,7-8,10-11H2,1-6H3,(H,19,20,23)/t18-/m1/s1
• InChIKey: ZZXOFBSQLBLIIP-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: 4-tert-butyl-6-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidine-1-carbonyl]-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 4-tert-butyl-6-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidine-1-carbonyl]-1H-pyrimidin-2-one
• 别名: 4-tert-butyl-6-{[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethyl-1-piperidinyl]carbonyl}-2(1H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 8.55866
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8434299
• LogD (pH = 7.4): 0.8180512
• Log P: 0.8437691
• 摩尔折射率: 95.5953 cm^3
• 极化性: 36.68199 Å^3
• 极化表面积: 91.23 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: 5
• 质子供体: 2
• Log P: -0.54
• LOG S: -2.61
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 4