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

• ChemBase编号: 651977
• 分子式: C18H29ClN4O
• 平均质量: 352.90206
• 单一同位素质量: 352.20298925
• SMILES: c1(c(n(nc1C)C)Cl)CN1C[C@H]2[C@H](N(C(=O)CC2)CCCC)CC1
• Canonical SMILES: CCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C18H29ClN4O/c1-4-5-9-23-16-8-10-22(11-14(16)6-7-17(23)24)12-15-13(2)20-21(3)18(15)19/h14,16H,4-12H2,1-3H3/t14-,16+/m0/s1
• InChIKey: HAVYJMOZTYHMAH-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-butyl-6-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-butyl-6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-butyl-6-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]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): -0.58235395
• LogD (pH = 7.4): 1.135211
• Log P: 1.6420925
• 摩尔折射率: 109.1375 cm^3
• 极化性: 37.789024 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.75
• LOG S: -4.12
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5