(1S,5R)-3-[2-(3-chlorophenoxy)acetyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 723812
• 分子式: C19H23ClN2O3
• 平均质量: 362.85052
• 单一同位素质量: 362.13972029
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)COc3cc(Cl)ccc3)C[C@H]1CC2)CC1CC1
• Canonical SMILES: Clc1cccc(c1)OCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C19H23ClN2O3/c20-15-2-1-3-17(8-15)25-12-18(23)21-10-14-6-7-16(11-21)22(19(14)24)9-13-4-5-13/h1-3,8,13-14,16H,4-7,9-12H2/t14-,16+/m0/s1
• InChIKey: HUGCPGPWYWRTBZ-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(3-chlorophenoxy)acetyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(3-chlorophenoxy)acetyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(3-chlorophenoxy)acetyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 16.565018
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0762584
• LogD (pH = 7.4): 2.0762591
• Log P: 2.0762591
• 摩尔折射率: 94.5129 cm^3
• 极化性: 37.083424 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: 2.51
• LOG S: -3.99
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5