(1S,5R)-6-(cyclopropylmethyl)-3-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 822293
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cc(c(cc1)OC)COC)CC1CC1
• Canonical SMILES: COCc1cc(ccc1OC)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C21H30N2O3/c1-25-14-18-9-16(5-8-20(18)26-2)10-22-12-17-6-7-19(13-22)23(21(17)24)11-15-3-4-15/h5,8-9,15,17,19H,3-4,6-7,10-14H2,1-2H3/t17-,19+/m0/s1
• InChIKey: UDHKSFJWNITCHJ-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-[4-methoxy-3-(methoxymethyl)benzyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

Provided by Chembridge

• Log P: 2.13
• LOG S: -3.63
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 102.1177 cm^3
• 极化性: 39.858414 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.17380053
• LogD (pH = 7.4): 1.5715189
• Log P: 2.170995