3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase编号: 629908
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: N1(C(=O)c2ccncc2)C[C@@H]2N(C(=O)CCc3nc([nH]n3)C)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C19H24N6O2/c1-13-21-17(23-22-13)4-5-18(26)25-11-14-2-3-16(25)12-24(10-14)19(27)15-6-8-20-9-7-15/h6-9,14,16H,2-5,10-12H2,1H3,(H,21,22,23)/t14-,16+/m0/s1
• InChIKey: IMKGYVAGHPBCQQ-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: (1S*,5R*)-3-isonicotinoyl-6-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 9.131256
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.032293584
• LogD (pH = 7.4): 0.028150924
• Log P: 0.035958942
• 摩尔折射率: 101.1498 cm^3
• 极化性: 37.75857 Å^3
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.11
• LOG S: -2.25
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 4