3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one

• ChemBase编号: 670769
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1)C(=O)CCc1nc([nH]n1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C22H29N5O/c1-14-3-5-16(6-4-14)18-13-27(20(28)8-7-19-23-15(2)24-25-19)21-17-9-11-26(12-10-17)22(18)21/h3-6,17-18,21-22H,7-13H2,1-2H3,(H,23,24,25)/t18-,21+,22+/m0/s1
• InChIKey: AIVLWNYGROIHRF-VLCRHTCISA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]propan-1-one
• IUPAC传统名: 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]propan-1-one
• 别名: (3R*,3aR*,7aR*)-3-(4-methylphenyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• Acid pKa: 9.216789
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6055646
• LogD (pH = 7.4): 1.1699442
• Log P: 1.9376876
• 摩尔折射率: 110.583 cm^3
• 极化性: 42.020164 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.95
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4