1-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one

• ChemBase编号: 593524
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C(=O)CN2Cc3c(OCC2)cccc3)C[C@H]([C@@](CC1)(C1CCC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCC1)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C21H30N2O3/c1-16-13-23(10-9-21(16,25)18-6-4-7-18)20(24)15-22-11-12-26-19-8-3-2-5-17(19)14-22/h2-3,5,8,16,18,25H,4,6-7,9-15H2,1H3/t16-,21+/m1/s1
• InChIKey: GEZCARYNRNYUSA-IERDGZPVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
• 别名: (3R*,4R*)-4-cyclobutyl-1-(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylacetyl)-3-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.279477
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.58616227
• LogD (pH = 7.4): 1.5956295
• Log P: 1.650137
• 摩尔折射率: 101.3684 cm^3
• 极化性: 39.79229 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.38
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3