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

• ChemBase编号: 842057
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: C(=O)(N1C[C@H]2[C@H](N(C(=O)CC2)CCCn2cncc2)CC1)N1CCCC1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCCn1cncc1)CCN(C2)C(=O)N1CCCC1
• InChI: InChI=1S/C19H29N5O2/c25-18-5-4-16-14-23(19(26)22-9-1-2-10-22)12-6-17(16)24(18)11-3-8-21-13-7-20-15-21/h7,13,15-17H,1-6,8-12,14H2/t16-,17+/m0/s1
• InChIKey: MXSDQLHGWYKMKL-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1040171
• LogD (pH = 7.4): -0.6398454
• Log P: -0.57118016
• 摩尔折射率: 99.4387 cm^3
• 极化性: 38.000965 Å^3
• 极化表面积: 61.68 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: 3
• 质子供体: 0
• Log P: 0.82
• LOG S: -2.52
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4