(4aR,8aS)-1-[3-(1H-imidazol-1-yl)propyl]-6-[3-(2-oxopyrrolidin-1-yl)benzoyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 515211
• 分子式: C25H31N5O3
• 平均质量: 449.54534
• 单一同位素质量: 449.24268988
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)c3cc(N4C(=O)CCC4)ccc3)CC2)CCC1=O)CCCn1cncc1
• Canonical SMILES: O=C1CC[C@H]2[C@@H](N1CCCn1cncc1)CCN(C2)C(=O)c1cccc(c1)N1CCCC1=O
• InChI: InChI=1S/C25H31N5O3/c31-23-6-2-12-29(23)21-5-1-4-19(16-21)25(33)28-14-9-22-20(17-28)7-8-24(32)30(22)13-3-11-27-15-10-26-18-27/h1,4-5,10,15-16,18,20,22H,2-3,6-9,11-14,17H2/t20-,22+/m1/s1
• InChIKey: SZADSJGCPIWMRG-IRLDBZIGSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-[3-(1H-imidazol-1-yl)propyl]-6-[3-(2-oxopyrrolidin-1-yl)benzoyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-[3-(imidazol-1-yl)propyl]-6-[3-(2-oxopyrrolidin-1-yl)benzoyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-[3-(1H-imidazol-1-yl)propyl]-6-[3-(2-oxo-1-pyrrolidinyl)benzoyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.44066703
• LogD (pH = 7.4): 0.023504395
• Log P: 0.0921696
• 摩尔折射率: 124.9723 cm^3
• 极化性: 47.43261 Å^3
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.04
• LOG S: -3.21
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 6