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

• ChemBase编号: 619559
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(=O)CN2Cc3c(OCC2)cccc3)C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C1CCC1)C)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C20H28N2O3/c1-15-11-22(14-20(15,24)17-6-4-7-17)19(23)13-21-9-10-25-18-8-3-2-5-16(18)12-21/h2-3,5,8,15,17,24H,4,6-7,9-14H2,1H3/t15-,20+/m1/s1
• InChIKey: AFFSJNXRSANALU-QRWLVFNGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.934404
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6884604
• LogD (pH = 7.4): 1.553549
• Log P: 1.5901773
• 摩尔折射率: 96.503 cm^3
• 极化性: 37.951603 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: 2.38
• LOG S: -3.74
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3