methyl 6-[(2R,3S,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyrimidine-4-carboxylate

• ChemBase编号: 631841
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1c(OC)cccc1)N1CCC2CC1)c1cc(C(=O)OC)ncn1
• Canonical SMILES: COC(=O)c1ncnc(c1)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1OC
• InChI: InChI=1S/C22H26N4O3/c1-28-18-6-4-3-5-15(18)16-12-26(19-11-17(22(27)29-2)23-13-24-19)20-14-7-9-25(10-8-14)21(16)20/h3-6,11,13-14,16,20-21H,7-10,12H2,1-2H3/t16-,20-,21-/m1/s1
• InChIKey: XANXDLHIFBXSBQ-MAODMQOUSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(2R,3S,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]pyrimidine-4-carboxylate
• IUPAC传统名: methyl 6-[(2R,3S,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]pyrimidine-4-carboxylate
• 别名: methyl 6-[(2R*,3S*,6R*)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]-4-pyrimidinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.015276046
• LogD (pH = 7.4): 1.7553757
• Log P: 2.7208712
• 摩尔折射率: 110.6292 cm^3
• 极化性: 42.062275 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.51
• LOG S: -3.21
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 5