(1R,5R)-6-(cyclobutylmethyl)-3-[5-(propan-2-yl)pyrimidin-4-yl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 862429
• 分子式: C19H30N4
• 平均质量: 314.4683
• 单一同位素质量: 314.24704698
• SMILES: N1(c2c(C(C)C)cncn2)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: CC(c1cncnc1N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1)C
• InChI: InChI=1S/C19H30N4/c1-14(2)18-8-20-13-21-19(18)23-11-16-6-7-17(12-23)22(10-16)9-15-4-3-5-15/h8,13-17H,3-7,9-12H2,1-2H3/t16-,17-/m1/s1
• InChIKey: IIXKEUBBGUKGGT-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclobutylmethyl)-3-[5-(propan-2-yl)pyrimidin-4-yl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclobutylmethyl)-3-(5-isopropylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclobutylmethyl)-3-(5-isopropyl-4-pyrimidinyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.20332229
• LogD (pH = 7.4): 1.5574354
• Log P: 3.6395977
• 摩尔折射率: 96.0697 cm^3
• 极化性: 36.566277 Å^3
• 极化表面积: 32.26 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: 3
• 质子供体: 0
• Log P: 3.59
• LOG S: -3.55
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4