(1R,2S,9R)-11-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

• ChemBase编号: 395217
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1C[C@@H]2[C@H]3N(C(=O)CCC3)C[C@@H](C1)C2
• Canonical SMILES: O=C1CCC[C@@H]2N1C[C@@H]1C[C@@H]2CN(C1)C(=O)c1c(C)nc2n1cccn2
• InChI: InChI=1S/C19H23N5O2/c1-12-17(23-7-3-6-20-19(23)21-12)18(26)22-9-13-8-14(11-22)15-4-2-5-16(25)24(15)10-13/h3,6-7,13-15H,2,4-5,8-11H2,1H3/t13?,14?,15-/m0/s1
• InChIKey: FXUXFZLFLXRZMK-NRXISQOPSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,9R)-11-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• IUPAC传统名: (1R,2S,9R)-11-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• 别名: (5R,11aS)-3-[(2-methylimidazo[1,2-a]pyrimidin-3-yl)carbonyl]decahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8677929
• LogD (pH = 7.4): -0.8677177
• Log P: -0.8677167
• 摩尔折射率: 97.7786 cm^3
• 极化性: 36.333706 Å^3
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.29
• LOG S: -2.84
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 1