(3R,4R)-4-(hydroxymethyl)-1-[2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carbonyl]piperidin-3-ol

• ChemBase编号: 864232
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c1(nc(C(=O)N2C[C@@H]([C@H](CC2)CO)O)c2c(n1)CCCC2)N1CCCC1
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)C(=O)c1nc(nc2c1CCCC2)N1CCCC1
• InChI: InChI=1S/C19H28N4O3/c24-12-13-7-10-23(11-16(13)25)18(26)17-14-5-1-2-6-15(14)20-19(21-17)22-8-3-4-9-22/h13,16,24-25H,1-12H2/t13-,16+/m1/s1
• InChIKey: MXMFVRXVSPTVKV-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(hydroxymethyl)-1-[2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carbonyl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(hydroxymethyl)-1-[2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carbonyl]piperidin-3-ol
• 别名: (3R*,4R*)-4-(hydroxymethyl)-1-{[2-(1-pyrrolidinyl)-5,6,7,8-tetrahydro-4-quinazolinyl]carbonyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.434333
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.99754494
• LogD (pH = 7.4): 0.99768734
• Log P: 0.9976892
• 摩尔折射率: 100.0011 cm^3
• 极化性: 37.24849 Å^3
• 极化表面积: 89.79 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: 2
• Log P: 1.16
• LOG S: -2.82
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 3