(1R,5R)-6-(cyclobutylmethyl)-3-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 786715
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: N1(C(=O)c2c(nc(nc2)C2CC2)C)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: Cc1nc(ncc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1)C1CC1
• InChI: InChI=1S/C21H30N4O/c1-14-19(9-22-20(23-14)17-6-7-17)21(26)25-12-16-5-8-18(13-25)24(11-16)10-15-3-2-4-15/h9,15-18H,2-8,10-13H2,1H3/t16-,18-/m1/s1
• InChIKey: KZZZWSNFFULDDD-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclobutylmethyl)-3-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclobutylmethyl)-3-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclobutylmethyl)-3-[(2-cyclopropyl-4-methylpyrimidin-5-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0219692
• LogD (pH = 7.4): 0.6014816
• Log P: 2.2881427
• 摩尔折射率: 102.6237 cm^3
• 极化性: 39.296707 Å^3
• 极化表面积: 49.33 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: 1.71
• LOG S: -3.25
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4