1-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 612812
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n1n(c(c(c1C)CCC(=O)N1[C@H]2CN(c3ncccn3)C[C@@H](C1)CC2)C)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H28N6O/c1-14-18(15(2)24(3)23-14)7-8-19(27)26-12-16-5-6-17(26)13-25(11-16)20-21-9-4-10-22-20/h4,9-10,16-17H,5-8,11-13H2,1-3H3/t16-,17+/m0/s1
• InChIKey: VBBDNZFMTACGPO-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: (1S*,5R*)-3-(2-pyrimidinyl)-6-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5136907
• LogD (pH = 7.4): 1.5183064
• Log P: 1.5183654
• 摩尔折射率: 117.2071 cm^3
• 极化性: 39.541737 Å^3
• 极化表面积: 67.15 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: 2.26
• LOG S: -3.82
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4