(1R,2S,9R)-11-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

• ChemBase编号: 380194
• 分子式: C18H23F3N4O
• 平均质量: 368.3966296
• 单一同位素质量: 368.18239604
• SMILES: N12[C@H]([C@H]3CN(c4nc(ccn4)CCC(F)(F)F)C[C@H](C2)C3)CCCC1=O
• Canonical SMILES: O=C1CCC[C@@H]2N1C[C@@H]1C[C@@H]2CN(C1)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C18H23F3N4O/c19-18(20,21)6-4-14-5-7-22-17(23-14)24-9-12-8-13(11-24)15-2-1-3-16(26)25(15)10-12/h5,7,12-13,15H,1-4,6,8-11H2/t12?,13?,15-/m0/s1
• InChIKey: XWMBHIAGPXBNJI-PIMMBPRGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,9R)-11-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• IUPAC传统名: (1R,2S,9R)-11-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• 别名: (1S,5R,11aS)-3-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]decahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2687218
• LogD (pH = 7.4): 2.2786975
• Log P: 2.2788262
• 摩尔折射率: 91.3478 cm^3
• 极化性: 33.733776 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.63
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3