N,N-dimethyl-2-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]aniline

• ChemBase编号: 859891
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: N1(C(=O)c2c(N(C)C)cccc2)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1N(C)C
• InChI: InChI=1S/C19H29N3O/c1-4-11-21-12-15-9-10-16(21)14-22(13-15)19(23)17-7-5-6-8-18(17)20(2)3/h5-8,15-16H,4,9-14H2,1-3H3/t15-,16-/m1/s1
• InChIKey: XTGFBOOJVDFWON-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]aniline
• IUPAC传统名: N,N-dimethyl-2-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]aniline
• 别名: N,N-dimethyl-2-{[(1R*,5R*)-6-propyl-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}aniline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.477533
• LogD (pH = 7.4): 1.155816
• Log P: 2.6758182
• 摩尔折射率: 96.5025 cm^3
• 极化性: 36.472473 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: 2.13
• LOG S: -3.32
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4