(1R,6S)-9-methyl-3-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 672833
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: c1(C(=O)N2C[C@@H]3N([C@H](CC2)CC3)C)cc(oc1)CN1CCOCC1
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)C(=O)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C18H27N3O3/c1-19-15-2-3-16(19)11-21(5-4-15)18(22)14-10-17(24-13-14)12-20-6-8-23-9-7-20/h10,13,15-16H,2-9,11-12H2,1H3/t15-,16+/m0/s1
• InChIKey: UEWPWMYXWMJPFS-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-9-methyl-3-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1R,6S)-9-methyl-3-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1R*,6S*)-9-methyl-3-[5-(4-morpholinylmethyl)-3-furoyl]-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.7051811
• LogD (pH = 7.4): -0.6422233
• Log P: 0.48679212
• 摩尔折射率: 92.7348 cm^3
• 极化性: 35.542053 Å^3
• 极化表面积: 49.16 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: 5
• 质子供体: 0
• Log P: -0.1
• LOG S: -2.86
• 极化表面积: 49.16 Å^2
• 可自由旋转的化学键: 3