(1S,5R)-6-(3-methylbut-2-en-1-yl)-3-[2-(propan-2-yl)pyrimidine-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 489281
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1(C(=O)c2nc(ncc2)C(C)C)C[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)c1ccnc(n1)C(C)C)C
• InChI: InChI=1S/C20H28N4O2/c1-13(2)8-10-24-16-6-5-15(19(24)25)11-23(12-16)20(26)17-7-9-21-18(22-17)14(3)4/h7-9,14-16H,5-6,10-12H2,1-4H3/t15-,16+/m0/s1
• InChIKey: CUTFNBGZXFABCE-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-[2-(propan-2-yl)pyrimidine-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(2-isopropylpyrimidine-4-carbonyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(2-isopropyl-4-pyrimidinyl)carbonyl]-6-(3-methyl-2-buten-1-yl)-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): 2.4921112
• LogD (pH = 7.4): 2.4921212
• Log P: 2.4921212
• 摩尔折射率: 101.7108 cm^3
• 极化性: 38.44351 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.36
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4