(1S,5R)-3-(4-amino-6,7-dimethoxyquinazolin-2-yl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 726700
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(nc(c2c(n1)cc(c(c2)OC)OC)N)N1C[C@H]2C(=O)N([C@@H](C1)CC2)C
• Canonical SMILES: COc1cc2c(cc1OC)nc(nc2N)N1C[C@@H]2CC[C@H](C1)N(C2=O)C
• InChI: InChI=1S/C18H23N5O3/c1-22-11-5-4-10(17(22)24)8-23(9-11)18-20-13-7-15(26-3)14(25-2)6-12(13)16(19)21-18/h6-7,10-11H,4-5,8-9H2,1-3H3,(H2,19,20,21)/t10-,11+/m0/s1
• InChIKey: PIUWKXHGPXCLQI-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(4-amino-6,7-dimethoxyquinazolin-2-yl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(4-amino-6,7-dimethoxyquinazolin-2-yl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(4-amino-6,7-dimethoxyquinazolin-2-yl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.08508583
• LogD (pH = 7.4): 1.1933562
• Log P: 1.4197512
• 摩尔折射率: 98.6601 cm^3
• 极化性: 37.84497 Å^3
• 极化表面积: 93.81 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: -0.22
• LOG S: -2.93
• 极化表面积: 93.81 Å^2
• 可自由旋转的化学键: 3