(1R,2S,9R)-11-[3-(pyrrolidine-1-carbonyl)pyridin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

• ChemBase编号: 606514
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(c2c(C(=O)N3CCCC3)cccn2)C[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)c1ncccc1C(=O)N1CCCC1
• InChI: InChI=1S/C21H28N4O2/c26-19-7-3-6-18-16-11-15(13-25(18)19)12-24(14-16)20-17(5-4-8-22-20)21(27)23-9-1-2-10-23/h4-5,8,15-16,18H,1-3,6-7,9-14H2/t15?,16?,18-/m0/s1
• InChIKey: QUEHFQTZXHSGFU-HTWSVDAQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,9R)-11-[3-(pyrrolidine-1-carbonyl)pyridin-2-yl]-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• IUPAC传统名: (1R,2S,9R)-11-[3-(pyrrolidine-1-carbonyl)pyridin-2-yl]-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• 别名: (5R,11aS)-3-[3-(pyrrolidin-1-ylcarbonyl)pyridin-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.99609345
• LogD (pH = 7.4): 1.1353635
• Log P: 1.1374893
• 摩尔折射率: 104.7042 cm^3
• 极化性: 39.335167 Å^3
• 极化表面积: 56.75 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: 3
• 质子供体: 0
• Log P: -0.43
• LOG S: -2.83
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 2