(1S,5R)-6-(cyclopropylmethyl)-3-[(3-ethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 543635
• 分子式: C20H30N2O
• 平均质量: 314.465
• 单一同位素质量: 314.23581359
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1cc(OCC)ccc1)CC1CC1
• Canonical SMILES: CCOc1cccc(c1)CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C20H30N2O/c1-2-23-20-5-3-4-17(10-20)11-21-12-18-8-9-19(15-21)22(14-18)13-16-6-7-16/h3-5,10,16,18-19H,2,6-9,11-15H2,1H3/t18-,19+/m0/s1
• InChIKey: CXRFBMFKHIKSHA-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-[(3-ethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-[(3-ethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-(3-ethoxybenzyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.36669597
• LogD (pH = 7.4): 1.7387549
• Log P: 3.3115623
• 摩尔折射率: 95.626 cm^3
• 极化性: 37.679333 Å^3
• 极化表面积: 15.71 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: 0
• Log P: 3.43
• LOG S: -3.42
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 6