(1S,5R)-6-[4-(propan-2-yl)benzoyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 711556
• 分子式: C23H29N3O
• 平均质量: 363.49586
• 单一同位素质量: 363.23106256
• SMILES: N1(C(=O)c2ccc(cc2)C(C)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C23H29N3O/c1-17(2)19-7-9-20(10-8-19)23(27)26-14-18-6-11-22(26)16-25(13-18)15-21-5-3-4-12-24-21/h3-5,7-10,12,17-18,22H,6,11,13-16H2,1-2H3/t18-,22+/m0/s1
• InChIKey: HVHCNONFEBHYTM-PGRDOPGGSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[4-(propan-2-yl)benzoyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(4-isopropylbenzoyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(4-isopropylbenzoyl)-3-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7885474
• LogD (pH = 7.4): 3.2962701
• Log P: 3.5217257
• 摩尔折射率: 108.9256 cm^3
• 极化性: 42.114998 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.48
• LOG S: -2.67
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4