(1R,5R)-3-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 764601
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: N1(C(=O)c2c(nc(nc2)c2cnccc2)C)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnc(nc1C)c1cccnc1
• InChI: InChI=1S/C21H27N5O/c1-3-9-25-12-16-6-7-18(25)14-26(13-16)21(27)19-11-23-20(24-15(19)2)17-5-4-8-22-10-17/h4-5,8,10-11,16,18H,3,6-7,9,12-14H2,1-2H3/t16-,18-/m1/s1
• InChIKey: ZXWOKAYGLCKSOI-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-{[4-methyl-2-(3-pyridinyl)-5-pyrimidinyl]carbonyl}-6-propyl-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): -1.2232608
• LogD (pH = 7.4): 0.53142816
• Log P: 1.8518125
• 摩尔折射率: 116.5839 cm^3
• 极化性: 41.006878 Å^3
• 极化表面积: 62.22 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: 5
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.31
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4