(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 384140
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: N1(c2c3c(ncn2)[nH]cc3)[C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1
• Canonical SMILES: C1Oc2c(O1)cc(cc2)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C22H23N5O2/c1-2-17-18(29-12-28-17)9-14(1)16-10-27(19-13-4-7-26(8-5-13)20(16)19)22-15-3-6-23-21(15)24-11-25-22/h1-3,6,9,11,13,16,19-20H,4-5,7-8,10,12H2,(H,23,24,25)/t16-,19+,20+/m0/s1
• InChIKey: GHOAGHKTAARPOF-PWIZWCRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.559815
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.787522
• LogD (pH = 7.4): 1.539799
• Log P: 2.7786727
• 摩尔折射率: 109.3187 cm^3
• 极化性: 42.11259 Å^3
• 极化表面积: 66.51 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: 2.92
• LOG S: -3.52
• 极化表面积: 66.51 Å^2
• 可自由旋转的化学键: 2