(1S,5R)-6-(cyclobutylmethyl)-3-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 751791
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(cc4c(c3)OCO4)OC)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: COc1cc2OCOc2cc1CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C21H28N2O4/c1-25-18-8-20-19(26-13-27-20)7-16(18)11-22-10-15-5-6-17(12-22)23(21(15)24)9-14-3-2-4-14/h7-8,14-15,17H,2-6,9-13H2,1H3/t15-,17+/m0/s1
• InChIKey: JJYIXBOTFWXZBA-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.81767243
• LogD (pH = 7.4): 2.2064886
• Log P: 2.3630204
• 摩尔折射率: 100.9185 cm^3
• 极化性: 39.807507 Å^3
• 极化表面积: 51.24 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: 2.81
• LOG S: -4.32
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 5