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

• ChemBase编号: 603719
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: n1c(N2C[C@H]([C@H](C2)CO)CN2CCCC2)c2c(nc1N(C)C)CCCC2
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)c1nc(nc2c1CCCC2)N(C)C
• InChI: InChI=1S/C20H33N5O/c1-23(2)20-21-18-8-4-3-7-17(18)19(22-20)25-12-15(16(13-25)14-26)11-24-9-5-6-10-24/h15-16,26H,3-14H2,1-2H3/t15-,16-/m1/s1
• InChIKey: PZZVWJOOASZYMP-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417404
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5157146
• LogD (pH = 7.4): 0.043846127
• Log P: 2.3252802
• 摩尔折射率: 108.3092 cm^3
• 极化性: 40.081852 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.76
• LOG S: -3.17
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5