[(3R,4R)-4-[(dimethylamino)methyl]-1-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)pyrrolidin-3-yl]methanol

• ChemBase编号: 598824
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: c1(N2C[C@H]([C@H](C2)CO)CN(C)C)nc2c(c(n1)C)CCCC2
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)c1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C17H28N4O/c1-12-15-6-4-5-7-16(15)19-17(18-12)21-9-13(8-20(2)3)14(10-21)11-22/h13-14,22H,4-11H2,1-3H3/t13-,14-/m1/s1
• InChIKey: NWXNFQGOSIQXMI-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(dimethylamino)methyl]-1-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(dimethylamino)methyl]-1-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-[(dimethylamino)methyl]-1-(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.417328
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0244768
• LogD (pH = 7.4): -0.5593299
• Log P: 1.3483516
• 摩尔折射率: 90.6176 cm^3
• 极化性: 34.07153 Å^3
• 极化表面积: 52.49 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: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -2.27
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4