({4-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenyl}methyl)dimethylamine

• ChemBase编号: 549324
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: N1(C(=O)c2ccc(CN(C)C)cc2)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: CN(Cc1ccc(cc1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1)C
• InChI: InChI=1S/C21H31N3O/c1-22(2)11-16-5-8-19(9-6-16)21(25)24-14-18-7-10-20(15-24)23(13-18)12-17-3-4-17/h5-6,8-9,17-18,20H,3-4,7,10-15H2,1-2H3/t18-,20-/m1/s1
• InChIKey: XOKPJEXNTSGBCD-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: ({4-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenyl}methyl)dimethylamine
• IUPAC传统名: ({4-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenyl}methyl)dimethylamine
• 别名: (4-{[(1R*,5R*)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}benzyl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.7760444
• LogD (pH = 7.4): -0.48171747
• Log P: 2.410418
• 摩尔折射率: 103.286 cm^3
• 极化性: 39.814995 Å^3
• 极化表面积: 26.79 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: 1.8
• LOG S: -3.23
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5