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

• ChemBase编号: 744197
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: N1(C(=O)c2cnc(nc2)c2ncccc2)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1cnc(nc1)c1ccccn1)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C21H25N5O/c27-21(17-9-23-20(24-10-17)19-3-1-2-8-22-19)26-13-16-6-7-18(14-26)25(12-16)11-15-4-5-15/h1-3,8-10,15-16,18H,4-7,11-14H2/t16-,18-/m1/s1
• InChIKey: GCYJQHQLJFJWSM-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclopropylmethyl)-3-[2-(pyridin-2-yl)pyrimidine-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclopropylmethyl)-3-[2-(pyridin-2-yl)pyrimidine-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-3-{[2-(2-pyridinyl)-5-pyrimidinyl]carbonyl}-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): -1.2025864
• LogD (pH = 7.4): 0.51450425
• Log P: 1.9486641
• 摩尔折射率: 114.2898 cm^3
• 极化性: 40.3619 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: 1.06
• LOG S: -2.75
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4