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

• ChemBase编号: 588133
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1)C(=O)CCCn1ncnc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)CCCn1cncn1
• InChI: InChI=1S/C19H26N6O/c26-19(4-2-8-24-15-21-14-22-24)25-12-17-5-6-18(25)13-23(11-17)10-16-3-1-7-20-9-16/h1,3,7,9,14-15,17-18H,2,4-6,8,10-13H2/t17-,18+/m0/s1
• InChIKey: RKUAYHSWIXFUEW-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2872453
• LogD (pH = 7.4): -0.5143288
• Log P: 0.2826594
• 摩尔折射率: 111.6173 cm^3
• 极化性: 38.327454 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.14
• LOG S: -1.68
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6