(1S,5R)-6-propyl-3-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 574158
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: C1(=O)N([C@H]2CN(C(=O)CN3Cc4c(OCC3)cccc4)C[C@@H]1CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C21H29N3O3/c1-2-9-24-18-8-7-17(21(24)26)13-23(14-18)20(25)15-22-10-11-27-19-6-4-3-5-16(19)12-22/h3-6,17-18H,2,7-15H2,1H3/t17-,18+/m0/s1
• InChIKey: ZSBOSEYFYQHMRE-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-propyl-3-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylacetyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3607062
• LogD (pH = 7.4): 1.2963146
• Log P: 1.3408393
• 摩尔折射率: 103.6124 cm^3
• 极化性: 40.38654 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.9
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4