(1S,5R)-6-methyl-3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 383559
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: c1(n2c(nn1)CCCCC2)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1nnc2n1CCCCC2
• InChI: InChI=1S/C16H23N5O2/c1-19-12-7-6-11(15(19)22)9-20(10-12)16(23)14-18-17-13-5-3-2-4-8-21(13)14/h11-12H,2-10H2,1H3/t11-,12+/m0/s1
• InChIKey: XQSYNQDEPOSJPY-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-methyl-3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-methyl-3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylcarbonyl)-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): -0.20965749
• LogD (pH = 7.4): -0.20958859
• Log P: -0.20958771
• 摩尔折射率: 86.5574 cm^3
• 极化性: 31.984875 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.47
• LOG S: -2.42
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 1