1-[(4aR,8aS)-6-[2-(thiophen-2-yl)acetyl]-decahydro-1,6-naphthyridin-1-yl]-2-(4-chloro-2-methylphenoxy)propan-1-one

• ChemBase编号: 319339
• 分子式: C24H29ClN2O3S
• 平均质量: 461.01666
• 单一同位素质量: 460.15874148
• SMILES: N1(C(=O)C(Oc2c(cc(cc2)Cl)C)C)[C@@H]2[C@@H](CN(C(=O)Cc3sccc3)CC2)CCC1
• Canonical SMILES: Clc1ccc(c(c1)C)OC(C(=O)N1CCC[C@H]2[C@@H]1CCN(C2)C(=O)Cc1cccs1)C
• InChI: InChI=1S/C24H29ClN2O3S/c1-16-13-19(25)7-8-22(16)30-17(2)24(29)27-10-3-5-18-15-26(11-9-21(18)27)23(28)14-20-6-4-12-31-20/h4,6-8,12-13,17-18,21H,3,5,9-11,14-15H2,1-2H3/t17?,18-,21+/m1/s1
• InChIKey: KDPZBNZCHZBLFS-MBSQGRNLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-6-[2-(thiophen-2-yl)acetyl]-decahydro-1,6-naphthyridin-1-yl]-2-(4-chloro-2-methylphenoxy)propan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-6-[2-(thiophen-2-yl)acetyl]-octahydro-1,6-naphthyridin-1-yl]-2-(4-chloro-2-methylphenoxy)propan-1-one
• 别名: (4aR*,8aS*)-1-[2-(4-chloro-2-methylphenoxy)propanoyl]-6-(2-thienylacetyl)decahydro-1,6-naphthyridine

理论计算性质

JChem

• Acid pKa: 17.256535
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.071479
• LogD (pH = 7.4): 4.071479
• Log P: 4.071479
• 摩尔折射率: 123.1812 cm^3
• 极化性: 47.803474 Å^3
• 极化表面积: 49.85 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: 4.0
• LOG S: -5.04
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5