4-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyrimidin-2-amine

• ChemBase编号: 786800
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)c1nc(ncc1)N
• Canonical SMILES: Nc1nccc(n1)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H23N5O2/c21-20-22-6-3-17(23-20)25-10-14(13-1-2-15-16(9-13)27-11-26-15)19-18(25)12-4-7-24(19)8-5-12/h1-3,6,9,12,14,18-19H,4-5,7-8,10-11H2,(H2,21,22,23)/t14-,18+,19+/m0/s1
• InChIKey: YYNUUKAHEVUXAA-GDIGMMSISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.822899
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.5922086
• LogD (pH = 7.4): 1.036457
• Log P: 2.1623087
• 摩尔折射率: 102.926 cm^3
• 极化性: 38.71697 Å^3
• 极化表面积: 76.74 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: 5
• 质子供体: 1
• Log P: 2.48
• LOG S: -2.97
• 极化表面积: 76.74 Å^2
• 可自由旋转的化学键: 2