(1S,6R)-3-methyl-9-[2-(4H-1,2,4-triazol-4-yl)pyridine-4-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 603335
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: N1(C(=O)c2cc(n3cnnc3)ncc2)[C@H]2CC(=O)N(C[C@@H]1CC2)C
• Canonical SMILES: O=C1C[C@H]2CC[C@@H](CN1C)N2C(=O)c1ccnc(c1)n1cnnc1
• InChI: InChI=1S/C16H18N6O2/c1-20-8-13-3-2-12(7-15(20)23)22(13)16(24)11-4-5-17-14(6-11)21-9-18-19-10-21/h4-6,9-10,12-13H,2-3,7-8H2,1H3/t12-,13+/m1/s1
• InChIKey: UGXQUHXUEZKLKS-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-3-methyl-9-[2-(4H-1,2,4-triazol-4-yl)pyridine-4-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-3-methyl-9-[2-(1,2,4-triazol-4-yl)pyridine-4-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-3-methyl-9-[2-(4H-1,2,4-triazol-4-yl)isonicotinoyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8403562
• LogD (pH = 7.4): -0.8400554
• Log P: -0.8400516
• 摩尔折射率: 98.563 cm^3
• 极化性: 32.357906 Å^3
• 极化表面积: 84.22 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: 5
• 质子供体: 0
• Log P: -2.0
• LOG S: -1.18
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 2