4-{[(4aR,8aS)-6-cyclopropanecarbonyl-decahydro-1,6-naphthyridin-1-yl]methyl}-N-methyl-N-phenylaniline

• ChemBase编号: 497739
• 分子式: C26H33N3O
• 平均质量: 403.55972
• 单一同位素质量: 403.26236269
• SMILES: N1(C(=O)C2CC2)C[C@@H]2[C@@H](N(Cc3ccc(N(c4ccccc4)C)cc3)CCC2)CC1
• Canonical SMILES: O=C(N1CC[C@H]2[C@@H](C1)CCCN2Cc1ccc(cc1)N(c1ccccc1)C)C1CC1
• InChI: InChI=1S/C26H33N3O/c1-27(23-7-3-2-4-8-23)24-13-9-20(10-14-24)18-28-16-5-6-22-19-29(17-15-25(22)28)26(30)21-11-12-21/h2-4,7-10,13-14,21-22,25H,5-6,11-12,15-19H2,1H3/t22-,25+/m1/s1
• InChIKey: RWCMWLVXRAKDKK-RDGATRHJSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(4aR,8aS)-6-cyclopropanecarbonyl-decahydro-1,6-naphthyridin-1-yl]methyl}-N-methyl-N-phenylaniline
• IUPAC传统名: 4-{[(4aR,8aS)-6-cyclopropanecarbonyl-octahydro-1,6-naphthyridin-1-yl]methyl}-N-methyl-N-phenylaniline
• 别名: (4-{[(4aR*,8aS*)-6-(cyclopropylcarbonyl)octahydro-1,6-naphthyridin-1(2H)-yl]methyl}phenyl)methyl(phenyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.73231685
• LogD (pH = 7.4): 2.152234
• Log P: 4.0621004
• 摩尔折射率: 122.3909 cm^3
• 极化性: 47.41595 Å^3
• 极化表面积: 26.79 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: 2
• 质子供体: 0
• Log P: 4.07
• LOG S: -4.59
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5