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

• ChemBase编号: 452091
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1(C(=O)c2ccc(N3CCOCC3)cc2)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1ccc(cc1)N1CCOCC1)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C22H31N3O2/c26-22(19-4-7-20(8-5-19)23-9-11-27-12-10-23)25-15-18-3-6-21(16-25)24(14-18)13-17-1-2-17/h4-5,7-8,17-18,21H,1-3,6,9-16H2/t18-,21-/m1/s1
• InChIKey: RVAJKWGHOPUPJH-WIYYLYMNSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclopropylmethyl)-3-[4-(morpholin-4-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclopropylmethyl)-3-[4-(morpholin-4-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-3-[4-(4-morpholinyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8939704
• LogD (pH = 7.4): 0.64460903
• Log P: 2.3585646
• 摩尔折射率: 108.2464 cm^3
• 极化性: 41.224323 Å^3
• 极化表面积: 36.02 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: 1.49
• LOG S: -3.17
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4