(1S,5R)-6-[4-(morpholin-4-yl)benzoyl]-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 690624
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: N1(C(=O)c2ccc(N3CCOCC3)cc2)[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)c1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C23H33N3O3/c27-23(19-2-5-20(6-3-19)24-9-13-29-14-10-24)26-16-18-1-4-22(26)17-25(15-18)21-7-11-28-12-8-21/h2-3,5-6,18,21-22H,1,4,7-17H2/t18-,22+/m0/s1
• InChIKey: RGUXCDZCNUMXSD-PGRDOPGGSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[4-(morpholin-4-yl)benzoyl]-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[4-(morpholin-4-yl)benzoyl]-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(4-morpholin-4-ylbenzoyl)-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7526022
• LogD (pH = 7.4): -0.26731288
• Log P: 1.5391735
• 摩尔折射率: 114.7799 cm^3
• 极化性: 43.762688 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.44
• LOG S: -4.2
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 3