5-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 655999
• 分子式: C21H22N4O4
• 平均质量: 394.42378
• 单一同位素质量: 394.1641052
• SMILES: N1(C(=O)c2c(=O)[nH]cnc2)[C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1
• Canonical SMILES: O=C(c1cnc[nH]c1=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H22N4O4/c26-20-14(8-22-10-23-20)21(27)25-9-15(13-1-2-16-17(7-13)29-11-28-16)19-18(25)12-3-5-24(19)6-4-12/h1-2,7-8,10,12,15,18-19H,3-6,9,11H2,(H,22,23,26)/t15-,18+,19+/m0/s1
• InChIKey: KFFDEVBMQPKZSM-KFKAGJAMSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-3H-pyrimidin-4-one
• 别名: 5-{[(3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]carbonyl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.178611
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1650937
• LogD (pH = 7.4): -0.41725537
• Log P: -0.001896613
• 摩尔折射率: 103.3643 cm^3
• 极化性: 40.134426 Å^3
• 极化表面积: 83.47 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: 6
• 质子供体: 1
• Log P: 0.1
• LOG S: -3.47
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 2