1-[(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]cyclopropane-1-carboxamide

• ChemBase编号: 452721
• 分子式: C20H23F2N3O2
• 平均质量: 375.4123264
• 单一同位素质量: 375.17583343
• SMILES: C1(C(=O)N2[C@H]3[C@@H]([C@H](C2)c2c(c(F)ccc2)F)N2CCC3CC2)(CC1)C(=O)N
• Canonical SMILES: NC(=O)C1(CC1)C(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C20H23F2N3O2/c21-14-3-1-2-12(15(14)22)13-10-25(19(27)20(6-7-20)18(23)26)16-11-4-8-24(9-5-11)17(13)16/h1-3,11,13,16-17H,4-10H2,(H2,23,26)/t13-,16-,17-/m1/s1
• InChIKey: SQXLLAZJIFTFPH-KBRIMQKVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-[(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]cyclopropane-1-carboxamide
• 别名: 1-{[(2R*,3S*,6R*)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]carbonyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.687436
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.25866988
• LogD (pH = 7.4): 1.1789775
• Log P: 1.3600066
• 摩尔折射率: 95.18 cm^3
• 极化性: 36.55506 Å^3
• 极化表面积: 66.64 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: 3
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.61
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 3