(1R,3S)-7-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methoxy-7-azaspiro[3.5]nonan-1-ol

• ChemBase编号: 382004
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: n1c(c2c(nc1N(C)C)CCCC2)N1CCC2([C@@H](C[C@@H]2OC)O)CC1
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)c1nc(nc2c1CCCC2)N(C)C)O
• InChI: InChI=1S/C19H30N4O2/c1-22(2)18-20-14-7-5-4-6-13(14)17(21-18)23-10-8-19(9-11-23)15(24)12-16(19)25-3/h15-16,24H,4-12H2,1-3H3/t15-,16+/m1/s1
• InChIKey: OSYRHAIOOCDQQF-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-7-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methoxy-7-azaspiro[3.5]nonan-1-ol
• IUPAC传统名: (1R,3S)-7-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methoxy-7-azaspiro[3.5]nonan-1-ol
• 别名: (1R*,3S*)-7-[2-(dimethylamino)-5,6,7,8-tetrahydro-4-quinazolinyl]-3-methoxy-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.681802
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8692035
• LogD (pH = 7.4): 2.1750984
• Log P: 2.3922224
• 摩尔折射率: 100.6005 cm^3
• 极化性: 37.41792 Å^3
• 极化表面积: 61.72 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: 4
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.15
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 3