(1R,6S)-9-methyl-3-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 456972
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: N1(C(=O)c2cnc(nc2)c2cnccc2)C[C@@H]2N([C@H](CC1)CC2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)C(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C18H21N5O/c1-22-15-4-5-16(22)12-23(8-6-15)18(24)14-10-20-17(21-11-14)13-3-2-7-19-9-13/h2-3,7,9-11,15-16H,4-6,8,12H2,1H3/t15-,16+/m0/s1
• InChIKey: KEUDTHKGEOECPI-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-9-methyl-3-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1R,6S)-9-methyl-3-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1R*,6S*)-9-methyl-3-{[2-(3-pyridinyl)-5-pyrimidinyl]carbonyl}-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

Provided by Chembridge

• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 0
• Log P: 0.17
• LOG S: -3.01

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.117071
• LogD (pH = 7.4): -0.33093882
• Log P: 0.81003314
• 摩尔折射率: 102.6452 cm^3
• 极化性: 35.558346 Å^3
• 极化表面积: 62.22 Å^2