(1S,5R)-3-[2-(3-chloro-4-hydroxyphenyl)acetyl]-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase编号: 837890
• 分子式: C16H19ClN2O3
• 平均质量: 322.78666
• 单一同位素质量: 322.10842016
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)Cl)C[C@@H]2C(=O)N[C@H](C1)CCC2
• Canonical SMILES: O=C(N1C[C@@H]2CCC[C@H](C1)C(=O)N2)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C16H19ClN2O3/c17-13-6-10(4-5-14(13)20)7-15(21)19-8-11-2-1-3-12(9-19)18-16(11)22/h4-6,11-12,20H,1-3,7-9H2,(H,18,22)/t11-,12+/m1/s1
• InChIKey: PHDNNOMXPXDLNH-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(3-chloro-4-hydroxyphenyl)acetyl]-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC传统名: (1S,5R)-3-[2-(3-chloro-4-hydroxyphenyl)acetyl]-3,9-diazabicyclo[3.3.2]decan-10-one
• 别名: (1S*,5R*)-3-[(3-chloro-4-hydroxyphenyl)acetyl]-3,9-diazabicyclo[3.3.2]decan-10-one

理论计算性质

Provided by Chembridge

• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 2
• Log P: 0.48
• LOG S: -1.38

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 7.933253
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5288577
• LogD (pH = 7.4): 1.4197495
• Log P: 1.5304453
• 摩尔折射率: 83.0159 cm^3
• 极化性: 32.247265 Å^3
• 极化表面积: 69.64 Å^2