1-[(4aR,8aS)-1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-decahydro-1,6-naphthyridin-6-yl]-2-(thiophen-2-yl)ethan-1-one

• ChemBase编号: 491349
• 分子式: C25H29ClN2O2S
• 平均质量: 457.02796
• 单一同位素质量: 456.16382686
• SMILES: N1(C(=O)C2(c3ccc(cc3)Cl)CCC2)[C@@H]2[C@@H](CN(C(=O)Cc3sccc3)CC2)CCC1
• Canonical SMILES: Clc1ccc(cc1)C1(CCC1)C(=O)N1CCC[C@H]2[C@@H]1CCN(C2)C(=O)Cc1cccs1
• InChI: InChI=1S/C25H29ClN2O2S/c26-20-8-6-19(7-9-20)25(11-3-12-25)24(30)28-13-1-4-18-17-27(14-10-22(18)28)23(29)16-21-5-2-15-31-21/h2,5-9,15,18,22H,1,3-4,10-14,16-17H2/t18-,22+/m1/s1
• InChIKey: VOUPQAQZCLBXFT-GCJKJVERSA-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]-2-(thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-octahydro-1,6-naphthyridin-6-yl]-2-(thiophen-2-yl)ethanone
• 别名: (4aR*,8aS*)-1-{[1-(4-chlorophenyl)cyclobutyl]carbonyl}-6-(2-thienylacetyl)decahydro-1,6-naphthyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.3865714
• LogD (pH = 7.4): 4.386573
• Log P: 4.386573
• 摩尔折射率: 124.2802 cm^3
• 极化性: 48.297813 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.51
• LOG S: -5.5
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4