(1S,5R)-6-(cyclopropylmethyl)-3-[(3-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 414228
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cc(OC)ccc1)CC1CC1
• Canonical SMILES: COc1cccc(c1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C19H26N2O2/c1-23-18-4-2-3-15(9-18)10-20-12-16-7-8-17(13-20)21(19(16)22)11-14-5-6-14/h2-4,9,14,16-17H,5-8,10-13H2,1H3/t16-,17+/m0/s1
• InChIKey: CLDPNRSTWODVPJ-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-[(3-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-[(3-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-(3-methoxybenzyl)-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: 0
• LogD (pH = 5.5): -0.21189183
• LogD (pH = 7.4): 1.5563354
• Log P: 2.2952182
• 摩尔折射率: 90.5506 cm^3
• 极化性: 35.489594 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.53
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5