(1R,5R)-6-(2-methoxyethyl)-3-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 588632
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: c12n(c(cc(n1)C(=O)N1C[C@@H]3N(C[C@H](C1)CC3)CCOC)C(C)C)ncn2
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1nc2ncnn2c(c1)C(C)C
• InChI: InChI=1S/C19H28N6O2/c1-13(2)17-8-16(22-19-20-12-21-25(17)19)18(26)24-10-14-4-5-15(11-24)23(9-14)6-7-27-3/h8,12-15H,4-7,9-11H2,1-3H3/t14-,15-/m1/s1
• InChIKey: USNWGMYZDMAYGR-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(2-methoxyethyl)-3-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: 7-isopropyl-5-{[(1R*,5R*)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}[1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.1283445
• LogD (pH = 7.4): 0.637446
• Log P: 1.3536822
• 摩尔折射率: 115.165 cm^3
• 极化性: 39.013855 Å^3
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.26
• LOG S: -3.0
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 5