(1S,5R)-3-methyl-6-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 621567
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)C)cc(oc1)CN1CCOCC1
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C18H27N3O3/c1-19-9-14-2-3-16(11-19)21(10-14)18(22)15-8-17(24-13-15)12-20-4-6-23-7-5-20/h8,13-14,16H,2-7,9-12H2,1H3/t14-,16+/m0/s1
• InChIKey: IPQJRCZYSYPMGM-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-methyl-6-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-methyl-6-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-methyl-6-[5-(4-morpholinylmethyl)-3-furoyl]-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): -2.391905
• LogD (pH = 7.4): -0.30886304
• Log P: 0.47158694
• 摩尔折射率: 92.8094 cm^3
• 极化性: 35.542034 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