1-[(1S,5R)-6-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 563036
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: N1(C(=O)c2c(nc(nc2)N2CCCCC2)C)[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cnc(nc1C)N1CCCCC1
• InChI: InChI=1S/C20H29N5O2/c1-14-18(10-21-20(22-14)23-8-4-3-5-9-23)19(27)25-12-16-6-7-17(25)13-24(11-16)15(2)26/h10,16-17H,3-9,11-13H2,1-2H3/t16-,17+/m0/s1
• InChIKey: ZANKXIHYWZBDMT-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-6-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-6-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1S*,5R*)-3-acetyl-6-{[4-methyl-2-(1-piperidinyl)-5-pyrimidinyl]carbonyl}-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): 0.7595692
• LogD (pH = 7.4): 0.7603837
• Log P: 0.76039416
• 摩尔折射率: 104.8449 cm^3
• 极化性: 39.11168 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.39
• LOG S: -3.1
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 2