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

• ChemBase编号: 673123
• 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)c2cnccc2)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C21H25N5O/c27-21(18-9-23-20(24-10-18)17-2-1-7-22-8-17)26-13-16-5-6-19(14-26)25(12-16)11-15-3-4-15/h1-2,7-10,15-16,19H,3-6,11-14H2/t16-,19-/m1/s1
• InChIKey: YZFLIBBLUDKJEJ-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclopropylmethyl)-3-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclopropylmethyl)-3-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-3-[(2-pyridin-3-ylpyrimidin-5-yl)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): -1.605988
• LogD (pH = 7.4): 0.11566412
• Log P: 1.561551
• 摩尔折射率: 114.6618 cm^3
• 极化性: 40.355164 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: 1.07
• LOG S: -2.76
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4