(1S,2S,9R)-11-[3-(3-hydroxy-3-methylbutyl)benzoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

• ChemBase编号: 579719
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: N12[C@H]([C@@H]3CN(C(=O)c4cc(CCC(O)(C)C)ccc4)C[C@H](C2)C3)CCCC1=O
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)N1C[C@H]2C[C@@H](C1)[C@H]1N(C2)C(=O)CCC1
• InChI: InChI=1S/C23H32N2O3/c1-23(2,28)10-9-16-5-3-6-18(11-16)22(27)24-13-17-12-19(15-24)20-7-4-8-21(26)25(20)14-17/h3,5-6,11,17,19-20,28H,4,7-10,12-15H2,1-2H3/t17?,19?,20-/m0/s1
• InChIKey: UFVHLDNOOFFQKB-UUKMXZOPSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,9R)-11-[3-(3-hydroxy-3-methylbutyl)benzoyl]-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• IUPAC传统名: (1S,2S,9R)-11-[3-(3-hydroxy-3-methylbutyl)benzoyl]-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• 别名: (1S,2S,9R)-11-[3-(3-hydroxy-3-methylbutyl)benzoyl]-7,11-diazatricyclo[7.3.1.0~2,7~]tridecan-6-one

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.909894
• LogD (pH = 7.4): 1.9098947
• Log P: 1.9098947
• 摩尔折射率: 109.8069 cm^3
• 极化性: 42.191048 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.63
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4