(1S,5R)-3-{[3-(2-aminoethyl)phenyl]methyl}-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 766807
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cc(ccc1)CCN)CC1CCC1
• Canonical SMILES: NCCc1cccc(c1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C21H31N3O/c22-10-9-16-3-1-6-18(11-16)12-23-14-19-7-8-20(15-23)24(21(19)25)13-17-4-2-5-17/h1,3,6,11,17,19-20H,2,4-5,7-10,12-15,22H2/t19-,20+/m0/s1
• InChIKey: LTBZQTYEBPTFBG-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[3-(2-aminoethyl)phenyl]methyl}-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{[3-(2-aminoethyl)phenyl]methyl}-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[3-(2-aminoethyl)benzyl]-6-(cyclobutylmethyl)-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: 1
• LogD (pH = 5.5): -3.3623223
• LogD (pH = 7.4): -0.87745947
• Log P: 2.311888
• 摩尔折射率: 101.9168 cm^3
• 极化性: 39.95921 Å^3
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.64
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 6