(4aR,8aR)-2-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-7-(pyrrolidine-1-carbonyl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 765918
• 分子式: C18H28ClN5O2
• 平均质量: 381.90022
• 单一同位素质量: 381.19315284
• SMILES: C(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)CCn1ncc(c1)Cl)O)N1CCCC1
• Canonical SMILES: Clc1cnn(c1)CCN1CC[C@@]2([C@H](C1)CN(CC2)C(=O)N1CCCC1)O
• InChI: InChI=1S/C18H28ClN5O2/c19-16-11-20-24(14-16)10-9-21-7-3-18(26)4-8-23(13-15(18)12-21)17(25)22-5-1-2-6-22/h11,14-15,26H,1-10,12-13H2/t15-,18-/m1/s1
• InChIKey: KZTHRTHQQNWXLK-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-7-(pyrrolidine-1-carbonyl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-[2-(4-chloropyrazol-1-yl)ethyl]-7-(pyrrolidine-1-carbonyl)-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-7-(pyrrolidin-1-ylcarbonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.3884735
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.224547
• LogD (pH = 7.4): -0.5328128
• Log P: -0.086972795
• 摩尔折射率: 112.289 cm^3
• 极化性: 38.941677 Å^3
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.36
• LOG S: -3.15
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 3