(1S,5R)-6-(3-methylbut-2-en-1-yl)-3-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 602270
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1cnc2n(c1C)ncc2)C
• InChI: InChI=1S/C20H25N5O2/c1-13(2)7-9-24-16-5-4-15(19(24)26)11-23(12-16)20(27)17-10-21-18-6-8-22-25(18)14(17)3/h6-8,10,15-16H,4-5,9,11-12H2,1-3H3/t15-,16+/m0/s1
• InChIKey: XIRSJPXPUDEZGN-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(3-methyl-2-buten-1-yl)-3-[(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]-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): 1.2694036
• LogD (pH = 7.4): 1.2694417
• Log P: 1.2694422
• 摩尔折射率: 114.458 cm^3
• 极化性: 38.61661 Å^3
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.33
• LOG S: -3.02
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 3