1-[(4aR,8aS)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-decahydro-1,6-naphthyridin-6-yl]-4-phenylbutan-1-one

• ChemBase编号: 398460
• 分子式: C28H33ClN2O2
• 平均质量: 465.02682
• 单一同位素质量: 464.22305599
• SMILES: C1(C(=O)N2[C@@H]3[C@@H](CN(C(=O)CCCc4ccccc4)CC3)CCC2)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)N1CCC[C@H]2[C@@H]1CCN(C2)C(=O)CCCc1ccccc1
• InChI: InChI=1S/C28H33ClN2O2/c29-24-13-11-23(12-14-24)28(16-17-28)27(33)31-18-5-9-22-20-30(19-15-25(22)31)26(32)10-4-8-21-6-2-1-3-7-21/h1-3,6-7,11-14,22,25H,4-5,8-10,15-20H2/t22-,25+/m1/s1
• InChIKey: SYALYWWEAQBKAE-RDGATRHJSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-decahydro-1,6-naphthyridin-6-yl]-4-phenylbutan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-octahydro-1,6-naphthyridin-6-yl]-4-phenylbutan-1-one
• 别名: (4aR*,8aS*)-1-{[1-(4-chlorophenyl)cyclopropyl]carbonyl}-6-(4-phenylbutanoyl)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): 4.918259
• LogD (pH = 7.4): 4.91826
• Log P: 4.91826
• 摩尔折射率: 131.9913 cm^3
• 极化性: 51.47567 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.04
• LOG S: -6.26
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6