2-methyl-5-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 490873
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)Cc2ncccc2)c(=O)[nH]c(nc1)C
• Canonical SMILES: Cc1ncc(c(=O)[nH]1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccn1
• InChI: InChI=1S/C19H23N5O2/c1-13-21-8-17(18(25)22-13)19(26)24-10-14-5-6-16(12-24)23(9-14)11-15-4-2-3-7-20-15/h2-4,7-8,14,16H,5-6,9-12H2,1H3,(H,21,22,25)/t14-,16-/m1/s1
• InChIKey: ABYARULHKXOFCW-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-methyl-5-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-3H-pyrimidin-4-one
• 别名: 2-methyl-5-{[(1R*,5R*)-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.016823
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9339538
• LogD (pH = 7.4): -0.48060858
• Log P: -0.36932787
• 摩尔折射率: 96.8446 cm^3
• 极化性: 37.464214 Å^3
• 极化表面积: 77.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.98
• LOG S: -0.95
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3