(1S,5R)-3-[2-(1H-imidazol-1-yl)acetyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 633613
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Cn3cncc3)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1)Cn1ccnc1
• InChI: InChI=1S/C18H21N5O2/c24-17(12-21-8-7-19-13-21)22-9-14-4-5-16(11-22)23(18(14)25)10-15-3-1-2-6-20-15/h1-3,6-8,13-14,16H,4-5,9-12H2/t14-,16+/m0/s1
• InChIKey: YHNPHAGDOYOTKH-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(1H-imidazol-1-yl)acetyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(imidazol-1-yl)acetyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(1H-imidazol-1-ylacetyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.99869597
• LogD (pH = 7.4): -0.51681715
• Log P: -0.45721298
• 摩尔折射率: 91.0879 cm^3
• 极化性: 35.235294 Å^3
• 极化表面积: 71.33 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: 0
• Log P: -0.63
• LOG S: -1.15
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4