(1R,5R)-N,N-dimethyl-6-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 847959
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(C(=O)CN3Cc4c(OCC3)cccc4)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C21H30N4O3/c1-22(2)21(27)24-11-16-7-8-18(14-24)25(12-16)20(26)15-23-9-10-28-19-6-4-3-5-17(19)13-23/h3-6,16,18H,7-15H2,1-2H3/t16-,18+/m0/s1
• InChIKey: HMKCKRZGWBWCRD-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylacetyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.581353
• LogD (pH = 7.4): 0.40988588
• Log P: 0.46174586
• 摩尔折射率: 107.4079 cm^3
• 极化性: 41.529743 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.83
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 2