1-[4-(7-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)phenyl]pyrrolidin-2-one

• ChemBase编号: 534617
• 分子式: C27H33N3O4
• 平均质量: 463.56862
• 单一同位素质量: 463.24710655
• SMILES: N1(C(=O)c2ccc(N3C(=O)CCC3)cc2)Cc2c(OCC1)ccc(c2)CN1C[C@H](O[C@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)Cc1ccc2c(c1)CN(CCO2)C(=O)c1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C27H33N3O4/c1-19-15-28(16-20(2)34-19)17-21-5-10-25-23(14-21)18-29(12-13-33-25)27(32)22-6-8-24(9-7-22)30-11-3-4-26(30)31/h5-10,14,19-20H,3-4,11-13,15-18H2,1-2H3/t19-,20+
• InChIKey: NBRLNNGIBKWVLZ-BGYRXZFFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(7-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)phenyl]pyrrolidin-2-one
• IUPAC传统名: 1-[4-(7-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)phenyl]pyrrolidin-2-one
• 别名: 1-(4-{[7-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]carbonyl}phenyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9333979
• LogD (pH = 7.4): 2.3705711
• Log P: 2.5513408
• 摩尔折射率: 131.3656 cm^3
• 极化性: 50.434124 Å^3
• 极化表面积: 62.32 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: 0
• Log P: 3.8
• LOG S: -3.63
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 4