(1R,5R)-N,N-dimethyl-6-{4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbonyl}-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 860831
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N1[C@H]2CN(C(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cnc2n(c1=O)cccc2)N(C)C
• InChI: InChI=1S/C19H23N5O3/c1-21(2)19(27)22-10-13-6-7-14(12-22)24(11-13)18(26)15-9-20-16-5-3-4-8-23(16)17(15)25/h3-5,8-9,13-14H,6-7,10-12H2,1-2H3/t13-,14+/m0/s1
• InChIKey: XQUNOJHMKQKCTI-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-{4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbonyl}-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-{4-oxopyrido[1,2-a]pyrimidine-3-carbonyl}-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-[(4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.47637555
• LogD (pH = 7.4): -0.47637448
• Log P: -0.47637445
• 摩尔折射率: 101.2318 cm^3
• 极化性: 37.625957 Å^3
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.13
• LOG S: -3.09
• 极化表面积: 78.23 Å^2
• 可自由旋转的化学键: 1