(1S,5R)-6-(cyclobutylmethyl)-3-[3-(3-methoxyphenyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 365620
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCc3cc(OC)ccc3)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: COc1cccc(c1)CCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C22H30N2O3/c1-27-20-7-3-4-16(12-20)8-11-21(25)23-14-18-9-10-19(15-23)24(22(18)26)13-17-5-2-6-17/h3-4,7,12,17-19H,2,5-6,8-11,13-15H2,1H3/t18-,19+/m0/s1
• InChIKey: YYWYRNNOQJEREB-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-[3-(3-methoxyphenyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-[3-(3-methoxyphenyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-[3-(3-methoxyphenyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.521116
• LogD (pH = 7.4): 2.5211167
• Log P: 2.5211167
• 摩尔折射率: 104.1331 cm^3
• 极化性: 40.70021 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.5
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6