diethyl({3-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.13,8]undecane-4-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine

• ChemBase编号: 433705
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1[C@H]2C[C@@H]3C[C@@H](C1)C[C@H](C2)C3
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3)CC
• InChI: InChI=1S/C22H31N5O/c1-3-25(4-2)12-18-10-23-21-20(11-24-27(21)14-18)22(28)26-13-17-6-15-5-16(7-17)9-19(26)8-15/h10-11,14-17,19H,3-9,12-13H2,1-2H3/t15-,16+,17+,19-
• InChIKey: MTSVIIXVKMWDQF-DQMAVYJBSA-N

名称和登记号

名称

• IUPAC标准名: diethyl({3-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecane-4-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• IUPAC传统名: diethyl({3-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecane-4-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• 别名: ({3-[(1R*,3s,6r,8S*)-4-azatricyclo[4.3.1.1~3,8~]undec-4-ylcarbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)diethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.41759726
• LogD (pH = 7.4): 1.3428309
• Log P: 2.4070005
• 摩尔折射率: 121.7345 cm^3
• 极化性: 42.188927 Å^3
• 极化表面积: 53.74 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: 4
• 质子供体: 0
• Log P: 0.99
• LOG S: -2.83
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 5