1-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one

• ChemBase编号: 533656
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)CN2Cc3c(OCC2)cccc3)CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: O=C(N1CC[C@](C(C1)(C)C)(C)O)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H28N2O3/c1-18(2)14-21(9-8-19(18,3)23)17(22)13-20-10-11-24-16-7-5-4-6-15(16)12-20/h4-7,23H,8-14H2,1-3H3/t19-/m0/s1
• InChIKey: SWCVPBDUICBRKA-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one
• IUPAC传统名: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]ethanone
• 别名: (4S)-1-(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylacetyl)-3,3,4-trimethyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.503911
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.26495165
• LogD (pH = 7.4): 1.2263572
• Log P: 1.2741506
• 摩尔折射率: 93.9169 cm^3
• 极化性: 36.837887 Å^3
• 极化表面积: 53.01 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: 2.61
• LOG S: -3.85
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 2