(4aS,8aR)-1-(3-aminopropyl)-6-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 490417
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(CC(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCCN)CC2)c([nH]nc1C)C
• Canonical SMILES: NCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H29N5O2/c1-12-15(13(2)21-20-12)10-18(25)22-9-6-16-14(11-22)4-5-17(24)23(16)8-3-7-19/h14,16H,3-11,19H2,1-2H3,(H,20,21)/t14-,16+/m0/s1
• InChIKey: SFOCMBWNFAQWJT-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-aminopropyl)-6-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(3-aminopropyl)-6-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(3-aminopropyl)-6-[(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.111216
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.336838
• LogD (pH = 7.4): -3.6094882
• Log P: -1.3252397
• 摩尔折射率: 97.5874 cm^3
• 极化性: 37.103447 Å^3
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.2
• LOG S: -3.21
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 5