6-methyl-2-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyridine-3-carboxylic acid

• ChemBase编号: 583799
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: N1(c2c(C(=O)O)ccc(n2)C)[C@H]2[C@@H]([C@H](C1)c1ccccc1)N1CCC2CC1
• Canonical SMILES: Cc1ccc(c(n1)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C22H25N3O2/c1-14-7-8-17(22(26)27)21(23-14)25-13-18(15-5-3-2-4-6-15)20-19(25)16-9-11-24(20)12-10-16/h2-8,16,18-20H,9-13H2,1H3,(H,26,27)/t18-,19-,20-/m1/s1
• InChIKey: CMNNWEDFDSVYCQ-VAMGGRTRSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]pyridine-3-carboxylic acid
• IUPAC传统名: 6-methyl-2-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]pyridine-3-carboxylic acid
• 别名: 6-methyl-2-[(2R*,3S*,6R*)-3-phenyl-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]nicotinic acid

理论计算性质

JChem

• Acid pKa: 2.4453487
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.10921735
• LogD (pH = 7.4): 0.43555352
• Log P: 0.4196301
• 摩尔折射率: 105.5392 cm^3
• 极化性: 40.089798 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.43
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3