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

• ChemBase编号: 579006
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C(=O)c2cc(c(N3CCOCC3)cc2)C)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc(c(c1)C)N1CCOCC1
• InChI: InChI=1S/C20H29N3O2/c1-15-11-17(4-6-19(15)22-7-9-25-10-8-22)20(24)23-13-16-3-5-18(23)14-21(2)12-16/h4,6,11,16,18H,3,5,7-10,12-14H2,1-2H3/t16-,18+/m0/s1
• InChIKey: SGRLAASRVRWYCN-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-methyl-6-[3-methyl-4-(morpholin-4-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-methyl-6-[3-methyl-4-(morpholin-4-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-methyl-6-[3-methyl-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): -0.7173259
• LogD (pH = 7.4): 1.045436
• Log P: 2.0914087
• 摩尔折射率: 101.3456 cm^3
• 极化性: 38.192833 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.05
• LOG S: -2.6
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 2