(4aS,8aR)-6-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-1-(3-methylbutyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 769361
• 分子式: C22H33N5O2
• 平均质量: 399.52972
• 单一同位素质量: 399.26342532
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCC(C)C)CC2)nc(nc2c1CCCC2)N
• Canonical SMILES: CC(CCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1nc(N)nc2c1CCCC2)C
• InChI: InChI=1S/C22H33N5O2/c1-14(2)9-12-27-18-10-11-26(13-15(18)7-8-19(27)28)21(29)20-16-5-3-4-6-17(16)24-22(23)25-20/h14-15,18H,3-13H2,1-2H3,(H2,23,24,25)/t15-,18+/m0/s1
• InChIKey: XAJVXPVCUKSGIA-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-1-(3-methylbutyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-1-(3-methylbutyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)carbonyl]-1-(3-methylbutyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.915117
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0454457
• LogD (pH = 7.4): 2.0457876
• Log P: 2.0457919
• 摩尔折射率: 113.7115 cm^3
• 极化性: 42.71294 Å^3
• 极化表面积: 92.42 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: 2.85
• LOG S: -4.55
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 4