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

• ChemBase编号: 574836
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccc(cc1)C)N1CCC2CC1)c1ncc(C(=O)N)cc1
• Canonical SMILES: Cc1ccc(cc1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1ccc(cn1)C(=O)N
• InChI: InChI=1S/C22H26N4O/c1-14-2-4-15(5-3-14)18-13-26(19-7-6-17(12-24-19)22(23)27)20-16-8-10-25(11-9-16)21(18)20/h2-7,12,16,18,20-21H,8-11,13H2,1H3,(H2,23,27)/t18-,20-,21-/m1/s1
• InChIKey: STIZXZVVMVGQGT-HMXCVIKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.1460705
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.39832783
• LogD (pH = 7.4): 1.2411048
• Log P: 2.7591147
• 摩尔折射率: 107.8111 cm^3
• 极化性: 40.596237 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.25
• LOG S: -4.62
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 3