(1S,5R)-3-[4-(4-methoxyphenyl)butanoyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 722919
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)C(=O)CCCc1ccc(cc1)OC)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CCCc1ccc(cc1)OC
• InChI: InChI=1S/C21H30N2O3/c1-3-13-23-18-10-9-17(21(23)25)14-22(15-18)20(24)6-4-5-16-7-11-19(26-2)12-8-16/h7-8,11-12,17-18H,3-6,9-10,13-15H2,1-2H3/t17-,18+/m0/s1
• InChIKey: GMRGEUIJITYHCI-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 39.58638 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6198692
• LogD (pH = 7.4): 2.6198697
• Log P: 2.6198697
• 摩尔折射率: 101.4637 cm^3

Provided by Chembridge

• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.41