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

• ChemBase编号: 608278
• 分子式: C21H33N5O
• 平均质量: 371.51962
• 单一同位素质量: 371.2685107
• SMILES: N1(C(=O)c2c(nc(nc2)N2CCCCC2)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)N1CCCCC1
• InChI: InChI=1S/C21H33N5O/c1-3-9-25-13-17-7-8-18(25)15-26(14-17)20(27)19-12-22-21(23-16(19)2)24-10-5-4-6-11-24/h12,17-18H,3-11,13-15H2,1-2H3/t17-,18-/m1/s1
• InChIKey: WDLJEGWRSXWWEK-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-{[4-methyl-2-(1-piperidinyl)-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): -0.64486974
• LogD (pH = 7.4): 1.0465224
• Log P: 2.41283
• 摩尔折射率: 109.8463 cm^3
• 极化性: 41.24229 Å^3
• 极化表面积: 52.57 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: 3.06
• LOG S: -4.52
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4