(4aS,8aR)-6-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase编号: 734190
• 分子式: C18H23ClN4O2
• 平均质量: 362.85382
• 单一同位素质量: 362.15095368
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1C[C@]2(C(=O)O)[C@H](NCCC2)CC1
• Canonical SMILES: OC(=O)[C@@]12CCCN[C@@H]2CCN(C1)Cc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C18H23ClN4O2/c1-22-14-5-2-4-12(19)16(14)13(21-22)10-23-9-6-15-18(11-23,17(24)25)7-3-8-20-15/h2,4-5,15,20H,3,6-11H2,1H3,(H,24,25)/t15-,18+/m1/s1
• InChIKey: JIWTVUGAYRNLOX-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC传统名: (4aS,8aR)-6-[(4-chloro-1-methylindazol-3-yl)methyl]-octahydro-1,6-naphthyridine-4a-carboxylic acid
• 别名: (4aS*,8aR*)-6-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 2.7665675
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7131003
• LogD (pH = 7.4): -0.7025973
• Log P: -0.6612777
• 摩尔折射率: 107.6167 cm^3
• 极化性: 38.801098 Å^3
• 极化表面积: 70.39 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 2
• Log P: 2.47
• LOG S: -6.03
• 极化表面积: 70.39 Å^2