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

• ChemBase编号: 459270
• 分子式: C17H28ClN5O
• 平均质量: 353.89012
• 单一同位素质量: 353.19823822
• SMILES: c1(c(n(nc1C)C)Cl)CN1C[C@H]2[C@H](N(C(=O)CC2)CCNC)CC1
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C17H28ClN5O/c1-12-14(17(18)21(3)20-12)11-22-8-6-15-13(10-22)4-5-16(24)23(15)9-7-19-2/h13,15,19H,4-11H2,1-3H3/t13-,15+/m0/s1
• InChIKey: QEFVLSPUUNJAQW-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.45137
• LogD (pH = 7.4): -2.6824682
• Log P: -0.04620997
• 摩尔折射率: 107.9883 cm^3
• 极化性: 37.481045 Å^3
• 极化表面积: 53.4 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: 1
• Log P: 0.81
• LOG S: -2.47
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5