1-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pentane-1,2-dione

• ChemBase编号: 837241
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)C(=O)CCC
• Canonical SMILES: CCCC(=O)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H26N2O4/c1-2-3-16(24)21(25)23-11-15(14-4-5-17-18(10-14)27-12-26-17)20-19(23)13-6-8-22(20)9-7-13/h4-5,10,13,15,19-20H,2-3,6-9,11-12H2,1H3/t15-,19+,20+/m0/s1
• InChIKey: KUJJHCAQVSPVDU-CWFSZBLJSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]pentane-1,2-dione
• IUPAC传统名: 1-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]pentane-1,2-dione
• 别名: 1-[(3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]-1-oxopentan-2-one

理论计算性质

JChem

• Acid pKa: 19.93693
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.85377187
• LogD (pH = 7.4): 2.2510989
• Log P: 2.4115999
• 摩尔折射率: 99.6484 cm^3
• 极化性: 39.209995 Å^3
• 极化表面积: 59.08 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: 5
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.66
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4