(1S,5R)-3-[3-(1H-1,3-benzodiazol-1-yl)propanoyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 327200
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCn3cnc4c3cccc4)C[C@H]1CC2)CC1CC1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1)CCn1cnc2c1cccc2
• InChI: InChI=1S/C21H26N4O2/c26-20(9-10-23-14-22-18-3-1-2-4-19(18)23)24-12-16-7-8-17(13-24)25(21(16)27)11-15-5-6-15/h1-4,14-17H,5-13H2/t16-,17+/m0/s1
• InChIKey: WBSFMNHCITWONK-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[3-(1H-1,3-benzodiazol-1-yl)propanoyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[3-(1,3-benzodiazol-1-yl)propanoyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[3-(1H-benzimidazol-1-yl)propanoyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0727016
• LogD (pH = 7.4): 1.3705213
• Log P: 1.3768326
• 摩尔折射率: 101.7515 cm^3
• 极化性: 40.65409 Å^3
• 极化表面积: 58.44 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: 1.87
• LOG S: -3.47
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5