(1R,2S,9R)-11-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

• ChemBase编号: 591997
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: N12[C@H]([C@H]3CN(c4nc(C(=O)N5CCCC5)cnc4)C[C@H](C2)C3)CCCC1=O
• Canonical SMILES: O=C(c1cncc(n1)N1C[C@H]2C[C@H](C1)[C@H]1N(C2)C(=O)CCC1)N1CCCC1
• InChI: InChI=1S/C20H27N5O2/c26-19-5-3-4-17-15-8-14(12-25(17)19)11-24(13-15)18-10-21-9-16(22-18)20(27)23-6-1-2-7-23/h9-10,14-15,17H,1-8,11-13H2/t14?,15?,17-/m0/s1
• InChIKey: GKLWZSPYAXBIDX-DQPZFDDXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.30566597
• LogD (pH = 7.4): 0.3056672
• Log P: 0.30566722
• 摩尔折射率: 102.1753 cm^3
• 极化性: 38.46999 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.11
• LOG S: -3.11
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 2