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

• ChemBase编号: 378240
• 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)CCCn1ncnc1
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CCCn1cncn1
• InChI: InChI=1S/C22H29N5O/c1-16-4-6-17(7-5-16)19-13-27(20(28)3-2-10-26-15-23-14-24-26)21-18-8-11-25(12-9-18)22(19)21/h4-7,14-15,18-19,21-22H,2-3,8-13H2,1H3/t19-,21+,22+/m0/s1
• InChIKey: PKALKNHCZCMSKO-KSEOMHKRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.048952
• LogD (pH = 7.4): 0.706027
• Log P: 1.8090528
• 摩尔折射率: 121.3796 cm^3
• 极化性: 42.099846 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.8
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5