(1S,5R)-6-(cyclobutylmethyl)-3-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 791545
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)CCCn1ncc(c1)C)CC1CCC1
• Canonical SMILES: Cc1cnn(c1)CCCN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C19H30N4O/c1-15-10-20-22(11-15)9-3-8-21-13-17-6-7-18(14-21)23(19(17)24)12-16-4-2-5-16/h10-11,16-18H,2-9,12-14H2,1H3/t17-,18+/m0/s1
• InChIKey: INJCOAZMNWVUDP-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-[3-(4-methylpyrazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0194578
• LogD (pH = 7.4): 0.697824
• Log P: 1.9759473
• 摩尔折射率: 106.9748 cm^3
• 极化性: 36.991547 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.69
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6