1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one

• ChemBase编号: 838276
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(C(=O)CN2Cc3c(OCC2)cccc3)C[C@H](c2oc(cc2)C)[C@H](C1)N
• Canonical SMILES: Cc1ccc(o1)[C@H]1CN(C[C@@H]1N)C(=O)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C20H25N3O3/c1-14-6-7-19(26-14)16-11-23(12-17(16)21)20(24)13-22-8-9-25-18-5-3-2-4-15(18)10-22/h2-7,16-17H,8-13,21H2,1H3/t16-,17-/m0/s1
• InChIKey: SZZXAFAIWBKPGS-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
• 别名: (3R*,4S*)-1-(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylacetyl)-4-(5-methyl-2-furyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9717941
• LogD (pH = 7.4): -0.5668155
• Log P: 0.83316445
• 摩尔折射率: 99.1567 cm^3
• 极化性: 38.60328 Å^3
• 极化表面积: 71.94 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: 5
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.66
• 极化表面积: 71.94 Å^2
• 可自由旋转的化学键: 3