1-[(4aR,8aS)-1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-decahydro-1,6-naphthyridin-6-yl]-3-(pyridin-3-yl)propan-1-one

• ChemBase编号: 671531
• 分子式: C27H32ClN3O2
• 平均质量: 466.01488
• 单一同位素质量: 465.21830496
• SMILES: N1(C(=O)C2(c3ccc(cc3)Cl)CCC2)[C@@H]2[C@@H](CN(C(=O)CCc3cnccc3)CC2)CCC1
• Canonical SMILES: Clc1ccc(cc1)C1(CCC1)C(=O)N1CCC[C@H]2[C@@H]1CCN(C2)C(=O)CCc1cccnc1
• InChI: InChI=1S/C27H32ClN3O2/c28-23-9-7-22(8-10-23)27(13-3-14-27)26(33)31-16-2-5-21-19-30(17-12-24(21)31)25(32)11-6-20-4-1-15-29-18-20/h1,4,7-10,15,18,21,24H,2-3,5-6,11-14,16-17,19H2/t21-,24+/m1/s1
• InChIKey: IZPSXZCTLFNBRM-QPPBQGQZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-decahydro-1,6-naphthyridin-6-yl]-3-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-octahydro-1,6-naphthyridin-6-yl]-3-(pyridin-3-yl)propan-1-one
• 别名: (4aR*,8aS*)-1-{[1-(4-chlorophenyl)cyclobutyl]carbonyl}-6-[3-(3-pyridinyl)propanoyl]decahydro-1,6-naphthyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6086745
• LogD (pH = 7.4): 3.6992652
• Log P: 3.7005875
• 摩尔折射率: 129.8344 cm^3
• 极化性: 50.577984 Å^3
• 极化表面积: 53.51 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: 2.72
• LOG S: -5.03
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5