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

• ChemBase编号: 577647
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: N1(C(=O)c2c(nc(nc2)C2CC2)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1
• Canonical SMILES: O=C(c1cnc(nc1C)C1CC1)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1
• InChI: InChI=1S/C22H27N5O/c1-15-20(10-24-21(25-15)18-3-4-18)22(28)27-13-17-2-5-19(27)14-26(12-17)11-16-6-8-23-9-7-16/h6-10,17-19H,2-5,11-14H2,1H3/t17-,19+/m0/s1
• InChIKey: DZAOGBLNEFSDKU-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(2-cyclopropyl-4-methyl-5-pyrimidinyl)carbonyl]-3-(4-pyridinylmethyl)-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): -0.7673861
• LogD (pH = 7.4): 0.9919219
• Log P: 1.6065179
• 摩尔折射率: 108.5364 cm^3
• 极化性: 41.351482 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: 0.23
• LOG S: -2.16
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4