(1R,2S,9R)-11-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

• ChemBase编号: 403726
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N12[C@H]([C@H]3CN(C(=O)CCc4c([nH]nc4C)C)C[C@H](C2)C3)CCCC1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@H](C1)[C@H]1N(C2)C(=O)CCC1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H28N4O2/c1-12-16(13(2)21-20-12)6-7-18(24)22-9-14-8-15(11-22)17-4-3-5-19(25)23(17)10-14/h14-15,17H,3-11H2,1-2H3,(H,20,21)/t14?,15?,17-/m0/s1
• InChIKey: SQMOQYAYOVWYHL-DQPZFDDXSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,9R)-11-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• IUPAC传统名: (1R,2S,9R)-11-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• 别名: (1S,5R,11aS)-3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]decahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

理论计算性质

JChem

• Acid pKa: 15.194396
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.303285
• LogD (pH = 7.4): 0.3066691
• Log P: 0.30671242
• 摩尔折射率: 96.659 cm^3
• 极化性: 36.690624 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.48
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3