1-[(1R,3S,5S)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase编号: 455219
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1([C@H]2C[C@@H](C[C@@H]1CC2)c1ccc(cc1)OC)C(=O)CCn1ncnc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)CCn1ncnc1
• InChI: InChI=1S/C19H24N4O2/c1-25-18-6-2-14(3-7-18)15-10-16-4-5-17(11-15)23(16)19(24)8-9-22-13-20-12-21-22/h2-3,6-7,12-13,15-17H,4-5,8-11H2,1H3/t15-,16+,17-
• InChIKey: VOMUAVLXWMKYJI-BJWYYQGGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,3S,5S)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(1R,3S,5S)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
• 别名: (3-endo)-3-(4-methoxyphenyl)-8-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-8-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7085983
• LogD (pH = 7.4): 1.7088382
• Log P: 1.7088413
• 摩尔折射率: 106.6653 cm^3
• 极化性: 36.537346 Å^3
• 极化表面积: 60.25 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: 1.84
• LOG S: -3.25
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5