(1S,5R)-3-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 686539
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)CCC)cc(oc1)CN1CCOCC1
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C20H29N3O4/c1-2-5-23-17-4-3-15(20(23)25)11-22(12-17)19(24)16-10-18(27-14-16)13-21-6-8-26-9-7-21/h10,14-15,17H,2-9,11-13H2,1H3/t15-,17+/m0/s1
• InChIKey: FPGNIEJNGXYLJC-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[5-(morpholin-4-ylmethyl)-3-furoyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3614408
• LogD (pH = 7.4): 0.68520314
• Log P: 0.6913813
• 摩尔折射率: 101.7552 cm^3
• 极化性: 38.937374 Å^3
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.03
• LOG S: -3.22
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 5