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

• ChemBase编号: 530787
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: N1(c2c3c(ncn2)[nH]cc3)[C@H]2[C@@H]([C@@H](C1)c1cc(OC)ccc1)N1CCC2CC1
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C22H25N5O/c1-28-16-4-2-3-15(11-16)18-12-27(19-14-6-9-26(10-7-14)20(18)19)22-17-5-8-23-21(17)24-13-25-22/h2-5,8,11,13-14,18-20H,6-7,9-10,12H2,1H3,(H,23,24,25)/t18-,19+,20+/m0/s1
• InChIKey: RGXHDXDVXGSJMV-XUVXKRRUSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(3-methoxyphenyl)-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-(3-methoxyphenyl)-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-(3-methoxyphenyl)-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: 13.560467
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.67387384
• LogD (pH = 7.4): 1.61073
• Log P: 2.997768
• 摩尔折射率: 110.015 cm^3
• 极化性: 42.17034 Å^3
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -3.47
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 3