(4aS,8aR)-1-(3-aminopropyl)-6-(1H-1,3-benzodiazole-5-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 478015
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3cc4nc[nH]c4cc3)CC2)CCC1=O)CCCN
• Canonical SMILES: NCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C19H25N5O2/c20-7-1-8-24-17-6-9-23(11-14(17)3-5-18(24)25)19(26)13-2-4-15-16(10-13)22-12-21-15/h2,4,10,12,14,17H,1,3,5-9,11,20H2,(H,21,22)/t14-,17+/m0/s1
• InChIKey: IRYUMUMFQWJSIY-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-aminopropyl)-6-(1H-1,3-benzodiazole-5-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(3-aminopropyl)-6-(1H-1,3-benzodiazole-5-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(3-aminopropyl)-6-(1H-benzimidazol-5-ylcarbonyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.753397
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.7577462
• LogD (pH = 7.4): -2.939866
• Log P: -0.74236715
• 摩尔折射率: 99.0179 cm^3
• 极化性: 39.012203 Å^3
• 极化表面积: 95.32 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: 2
• Log P: -0.66
• LOG S: -2.54
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 4