6-methyl-8-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene

• ChemBase编号: 608315
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c12c(c(C(=O)N3C[C@@H]4N([C@H](CC3)CC4)C)c3c(n1)CCC3)c(no2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)C(=O)c1c2CCCc2nc2c1c(C)no2
• InChI: InChI=1S/C19H24N4O2/c1-11-16-17(14-4-3-5-15(14)20-18(16)25-21-11)19(24)23-9-8-12-6-7-13(10-23)22(12)2/h12-13H,3-10H2,1-2H3/t12-,13+/m0/s1
• InChIKey: OVCYGTWWPMCVAW-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-8-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-4-oxa-2,5-diazatricyclo[7.3.0.0^3,^7]dodeca-1(9),2,5,7-tetraene
• IUPAC传统名: 6-methyl-8-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-4-oxa-2,5-diazatricyclo[7.3.0.0^3,^7]dodeca-1(9),2,5,7-tetraene
• 别名: 3-methyl-4-{[(1R*,6S*)-9-methyl-3,9-diazabicyclo[4.2.1]non-3-yl]carbonyl}-6,7-dihydro-5H-cyclopenta[b]isoxazolo[4,5-e]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8204285
• LogD (pH = 7.4): -0.13600762
• Log P: 1.2498337
• 摩尔折射率: 95.341 cm^3
• 极化性: 36.325928 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.0
• LOG S: -2.54
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 1