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

• ChemBase编号: 333939
• 分子式: C19H21F2N5
• 平均质量: 357.4003464
• 单一同位素质量: 357.17650214
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)c1nc(ncc1)N
• Canonical SMILES: Nc1nccc(n1)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C19H21F2N5/c20-14-3-1-2-12(16(14)21)13-10-26(15-4-7-23-19(22)24-15)17-11-5-8-25(9-6-11)18(13)17/h1-4,7,11,13,17-18H,5-6,8-10H2,(H2,22,23,24)/t13-,17-,18-/m1/s1
• InChIKey: KKEYTEAVQGHZQA-FSPWUOQZSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]pyrimidin-2-amine
• IUPAC传统名: 4-[(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]pyrimidin-2-amine
• 别名: 4-[(2R*,3S*,6R*)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.822895
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3062625
• LogD (pH = 7.4): 2.215393
• Log P: 2.824479
• 摩尔折射率: 97.5919 cm^3
• 极化性: 35.61054 Å^3
• 极化表面积: 58.28 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: 3
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.04
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 2