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

• ChemBase编号: 602693
• 分子式: C21H22F2N4O
• 平均质量: 384.4223864
• 单一同位素质量: 384.17616778
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)c1cc(C(=O)N)ccn1
• Canonical SMILES: NC(=O)c1ccnc(c1)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C21H22F2N4O/c22-16-3-1-2-14(18(16)23)15-11-27(17-10-13(21(24)28)4-7-25-17)19-12-5-8-26(9-6-12)20(15)19/h1-4,7,10,12,15,19-20H,5-6,8-9,11H2,(H2,24,28)/t15-,19-,20-/m1/s1
• InChIKey: MSPWDOCCHYWBPD-CDHQVMDDSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -4.09
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 2.44

JChem

• 摩尔折射率: 103.2027 cm^3
• 极化性: 38.206787 Å^3
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.849697
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3785325
• LogD (pH = 7.4): 2.0779526
• Log P: 2.5310974