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

• ChemBase编号: 559966
• 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)CC=C(C)C
• Canonical SMILES: NCCc1cccc(c1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC=C(C)C
• InChI: InChI=1S/C21H31N3O/c1-16(2)9-11-24-20-7-6-19(21(24)25)14-23(15-20)13-18-5-3-4-17(12-18)8-10-22/h3-5,9,12,19-20H,6-8,10-11,13-15,22H2,1-2H3/t19-,20+/m0/s1
• InChIKey: VSNZNTHIKDUYLT-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[3-(2-aminoethyl)phenyl]methyl}-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{[3-(2-aminoethyl)phenyl]methyl}-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[3-(2-aminoethyl)benzyl]-6-(3-methyl-2-buten-1-yl)-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): -3.4908764
• LogD (pH = 7.4): -1.0416731
• Log P: 2.447988
• 摩尔折射率: 104.492 cm^3
• 极化性: 40.45763 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: 2.76
• LOG S: -4.05
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 6