(1S,5R)-6-(pyridin-2-ylmethyl)-3-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 684397
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCn3ncnc3)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1)CCn1ncnc1
• InChI: InChI=1S/C18H22N6O2/c25-17(6-8-23-13-19-12-21-23)22-9-14-4-5-16(11-22)24(18(14)26)10-15-3-1-2-7-20-15/h1-3,7,12-14,16H,4-6,8-11H2/t14-,16+/m0/s1
• InChIKey: KNZSAHQSJRJWOC-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(pyridin-2-ylmethyl)-3-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(pyridin-2-ylmethyl)-3-[3-(1,2,4-triazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-pyridinylmethyl)-3-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.60198164
• LogD (pH = 7.4): -0.5842963
• Log P: -0.58406585
• 摩尔折射率: 106.0133 cm^3
• 极化性: 36.209377 Å^3
• 极化表面积: 84.22 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: 5
• 质子供体: 0
• Log P: -1.12
• LOG S: -0.84
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 5