(1S,5R)-6-(cyclopropylmethyl)-3-[6-(4H-1,2,4-triazol-4-yl)pyridine-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 548048
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3cnc(n4cnnc4)cc3)C[C@H]1CC2)CC1CC1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1)c1ccc(nc1)n1cnnc1
• InChI: InChI=1S/C19H22N6O2/c26-18(14-4-6-17(20-7-14)24-11-21-22-12-24)23-9-15-3-5-16(10-23)25(19(15)27)8-13-1-2-13/h4,6-7,11-13,15-16H,1-3,5,8-10H2/t15-,16+/m0/s1
• InChIKey: XRKDSKUHMODZCX-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-[6-(4H-1,2,4-triazol-4-yl)pyridine-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-[6-(1,2,4-triazol-4-yl)pyridine-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-{[6-(4H-1,2,4-triazol-4-yl)-3-pyridinyl]carbonyl}-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): -0.011426258
• LogD (pH = 7.4): -0.011021959
• Log P: -0.011016802
• 摩尔折射率: 110.7377 cm^3
• 极化性: 37.13591 Å^3
• 极化表面积: 84.22 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: 0
• Log P: -1.01
• LOG S: -2.32
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4