6-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidine-1-carbonyl]-4-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 384716
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: N1(c2cc(C(=O)N3C[C@H]([C@@](CC3)(C3CCC3)O)C)ccc2OCC1=O)C
• Canonical SMILES: O=C1COc2c(N1C)cc(cc2)C(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCC1
• InChI: InChI=1S/C20H26N2O4/c1-13-11-22(9-8-20(13,25)15-4-3-5-15)19(24)14-6-7-17-16(10-14)21(2)18(23)12-26-17/h6-7,10,13,15,25H,3-5,8-9,11-12H2,1-2H3/t13-,20+/m1/s1
• InChIKey: PVKHNNCPOFRHAI-XCLFUZPHSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidine-1-carbonyl]-4-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 6-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidine-1-carbonyl]-4-methyl-2H-1,4-benzoxazin-3-one
• 别名: 6-{[(3R*,4R*)-4-cyclobutyl-4-hydroxy-3-methyl-1-piperidinyl]carbonyl}-4-methyl-2H-1,4-benzoxazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 14.279447
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.86297005
• LogD (pH = 7.4): 0.8629702
• Log P: 0.86297023
• 摩尔折射率: 97.3861 cm^3
• 极化性: 37.435543 Å^3
• 极化表面积: 70.08 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: 1
• Log P: 1.7
• LOG S: -3.27
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 2