(3R,4R)-1-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 837431
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: c1(C(=O)N2C[C@H]([C@@](CC2)(C2CCOCC2)O)C)nc(nc2c1CCCC2)N
• Canonical SMILES: Nc1nc2CCCCc2c(n1)C(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C20H30N4O3/c1-13-12-24(9-8-20(13,26)14-6-10-27-11-7-14)18(25)17-15-4-2-3-5-16(15)22-19(21)23-17/h13-14,26H,2-12H2,1H3,(H2,21,22,23)/t13-,20+/m1/s1
• InChIKey: NKHUZNWKVSDTJP-XCLFUZPHSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-1-[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)carbonyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.270382
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0522016
• LogD (pH = 7.4): 1.0525427
• Log P: 1.0525471
• 摩尔折射率: 104.2507 cm^3
• 极化性: 39.15301 Å^3
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.3
• LOG S: -3.04
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 2