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

• ChemBase编号: 706137
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1oc(cc1)C)CC1CCC1
• Canonical SMILES: Cc1ccc(o1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C18H26N2O2/c1-13-5-8-17(22-13)12-19-10-15-6-7-16(11-19)20(18(15)21)9-14-3-2-4-14/h5,8,14-16H,2-4,6-7,9-12H2,1H3/t15-,16+/m0/s1
• InChIKey: VINVTMHBRSKXHN-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.08421317
• LogD (pH = 7.4): 1.637809
• Log P: 2.1572661
• 摩尔折射率: 86.229 cm^3
• 极化性: 33.443947 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.66
• LOG S: -3.68
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 4