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

• ChemBase编号: 519314
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: c1(c([nH]nc1C)C)CN1C[C@H]2[C@H](N(C(=O)CC2)CCCN)CC1
• Canonical SMILES: NCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H29N5O/c1-12-15(13(2)20-19-12)11-21-9-6-16-14(10-21)4-5-17(23)22(16)8-3-7-18/h14,16H,3-11,18H2,1-2H3,(H,19,20)/t14-,16+/m0/s1
• InChIKey: IZUBUOWWQRBOCX-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.047313
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -6.7008166
• LogD (pH = 7.4): -4.2725587
• Log P: -0.6620007
• 摩尔折射率: 93.2069 cm^3
• 极化性: 35.56005 Å^3
• 极化表面积: 78.25 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: 0.51
• LOG S: -1.97
• 极化表面积: 78.25 Å^2
• 可自由旋转的化学键: 5