(1S,5R)-6-(cyclopropylmethyl)-3-(4-methylpyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 541907
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3c(ccnc3)C)C[C@H]1CC2)CC1CC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CC1)CN(C2)C(=O)c1cnccc1C
• InChI: InChI=1S/C18H23N3O2/c1-12-6-7-19-8-16(12)18(23)20-10-14-4-5-15(11-20)21(17(14)22)9-13-2-3-13/h6-8,13-15H,2-5,9-11H2,1H3/t14-,15+/m0/s1
• InChIKey: FTYPDYORAIVWDX-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-(4-methylpyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-(4-methylpyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-[(4-methyl-3-pyridinyl)carbonyl]-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): 1.0587924
• LogD (pH = 7.4): 1.1046096
• Log P: 1.1052343
• 摩尔折射率: 87.3008 cm^3
• 极化性: 33.31956 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 0.34
• LOG S: -3.09
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3