(1S,5R)-6-(cyclobutylmethyl)-3-(2-propoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 631933
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3c(OCCC)cccc3)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: CCCOc1ccccc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C22H30N2O3/c1-2-12-27-20-9-4-3-8-19(20)22(26)23-14-17-10-11-18(15-23)24(21(17)25)13-16-6-5-7-16/h3-4,8-9,16-18H,2,5-7,10-15H2,1H3/t17-,18+/m0/s1
• InChIKey: OMULUKWGPYQUKM-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-(2-propoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-(2-propoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-(2-propoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.42
• 极化表面积: 49.85 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9757123
• LogD (pH = 7.4): 2.975713
• Log P: 2.975713
• 摩尔折射率: 104.7533 cm^3
• 极化性: 40.48657 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6