4-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-N,N-dimethylaniline

• ChemBase编号: 330796
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: N1(C(=O)c2ccc(N(C)C)cc2)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: CN(c1ccc(cc1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1)C
• InChI: InChI=1S/C20H29N3O/c1-21(2)18-9-6-17(7-10-18)20(24)23-13-16-5-8-19(14-23)22(12-16)11-15-3-4-15/h6-7,9-10,15-16,19H,3-5,8,11-14H2,1-2H3/t16-,19-/m1/s1
• InChIKey: LUUMBTOUBGMROT-VQIMIIECSA-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]-N,N-dimethylaniline
• IUPAC传统名: 4-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-N,N-dimethylaniline
• 别名: (4-{[(1R*,5R*)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}phenyl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6792932
• LogD (pH = 7.4): 0.8613483
• Log P: 2.577065
• 摩尔折射率: 99.1719 cm^3
• 极化性: 37.581844 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.69
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4