(1S,5R)-6-(2-methoxyethyl)-3-[4-(pyrrolidin-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 860982
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(=O)c2ccc(N3CCCC3)cc2)C[C@H]2C(=O)N([C@@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccc(cc1)N1CCCC1
• InChI: InChI=1S/C21H29N3O3/c1-27-13-12-24-19-9-6-17(21(24)26)14-23(15-19)20(25)16-4-7-18(8-5-16)22-10-2-3-11-22/h4-5,7-8,17,19H,2-3,6,9-15H2,1H3/t17-,19+/m0/s1
• InChIKey: MXEPZPKHHQQRMX-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-[4-(pyrrolidin-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-[4-(pyrrolidin-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-3-[4-(1-pyrrolidinyl)benzoyl]-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): 1.490201
• LogD (pH = 7.4): 1.4957032
• Log P: 1.4957738
• 摩尔折射率: 105.4876 cm^3
• 极化性: 39.80769 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.67
• LOG S: -2.48
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5