1,3-dimethyl-6-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 592917
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=c1cc(C(=O)N2C[C@H]3CC[C@@H]2CN(C3)Cc2ccccn2)n(c(=O)n1C)C
• InChI: InChI=1S/C20H25N5O3/c1-22-17(9-18(26)23(2)20(22)28)19(27)25-11-14-6-7-16(25)13-24(10-14)12-15-5-3-4-8-21-15/h3-5,8-9,14,16H,6-7,10-13H2,1-2H3/t14-,16+/m0/s1
• InChIKey: MRQNCCXPMZGJHD-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-6-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1,3-dimethyl-6-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrimidine-2,4-dione
• 别名: 1,3-dimethyl-6-{[(1S*,5R*)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9463714
• LogD (pH = 7.4): -0.39479378
• Log P: -0.13442454
• 摩尔折射率: 104.4886 cm^3
• 极化性: 39.808483 Å^3
• 极化表面积: 77.06 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: 0
• Log P: 0.19
• LOG S: -2.17
• 极化表面积: 80.44 Å^2
• 可自由旋转的化学键: 3