(1R,2S,9R)-11-{1-[2-(dimethylamino)ethyl]-3-methyl-1H-pyrazole-5-carbonyl}-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

• ChemBase编号: 766899
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: c1(n(nc(c1)C)CCN(C)C)C(=O)N1C[C@@H]2[C@H]3N(C(=O)CCC3)C[C@@H](C1)C2
• Canonical SMILES: CN(CCn1nc(cc1C(=O)N1C[C@H]2C[C@H](C1)[C@H]1N(C2)C(=O)CCC1)C)C
• InChI: InChI=1S/C20H31N5O2/c1-14-9-18(25(21-14)8-7-22(2)3)20(27)23-11-15-10-16(13-23)17-5-4-6-19(26)24(17)12-15/h9,15-17H,4-8,10-13H2,1-3H3/t15?,16?,17-/m0/s1
• InChIKey: INNITIOFBLDHMN-JCYILVPMSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,9R)-11-{1-[2-(dimethylamino)ethyl]-3-methyl-1H-pyrazole-5-carbonyl}-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• IUPAC传统名: (1R,2S,9R)-11-{2-[2-(dimethylamino)ethyl]-5-methylpyrazole-3-carbonyl}-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• 别名: (1S,5R,11aS)-3-({1-[2-(dimethylamino)ethyl]-3-methyl-1H-pyrazol-5-yl}carbonyl)decahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.9678001
• LogD (pH = 7.4): -1.1956764
• Log P: -0.25526124
• 摩尔折射率: 115.9695 cm^3
• 极化性: 39.850746 Å^3
• 极化表面积: 61.68 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: 4
• 质子供体: 0
• Log P: -1.27
• LOG S: -2.15
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4