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

• ChemBase编号: 382092
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: c1(C(=O)N2[C@@H]3CC[C@H]2CNCC3)cc(oc1)CN1CCOCC1
• Canonical SMILES: O=C(N1[C@H]2CCNC[C@@H]1CC2)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C17H25N3O3/c21-17(20-14-1-2-15(20)10-18-4-3-14)13-9-16(23-12-13)11-19-5-7-22-8-6-19/h9,12,14-15,18H,1-8,10-11H2/t14-,15+/m1/s1
• InChIKey: PCIXPPPFWDCVHF-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1S,6R)-9-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1S*,6R*)-9-[5-(morpholin-4-ylmethyl)-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: 1
• LogD (pH = 5.5): -3.1530082
• LogD (pH = 7.4): -1.232003
• Log P: 0.10374419
• 摩尔折射率: 87.4401 cm^3
• 极化性: 33.70591 Å^3
• 极化表面积: 57.95 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: 1
• Log P: -0.54
• LOG S: -2.38
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 3