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

• ChemBase编号: 565517
• 分子式: C20H27FN2O2
• 平均质量: 346.4389832
• 单一同位素质量: 346.20565633
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)CCCOc1ccc(F)cc1)CC1CC1
• Canonical SMILES: Fc1ccc(cc1)OCCCN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C20H27FN2O2/c21-17-5-8-19(9-6-17)25-11-1-10-22-13-16-4-7-18(14-22)23(20(16)24)12-15-2-3-15/h5-6,8-9,15-16,18H,1-4,7,10-14H2/t16-,18+/m0/s1
• InChIKey: VKXXUZOCBWTUCF-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.24816523
• LogD (pH = 7.4): 1.5124626
• Log P: 2.5751278
• 摩尔折射率: 95.1088 cm^3
• 极化性: 36.99787 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.31
• LOG S: -4.55
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7