(1S,5R)-6-(cyclopropylmethyl)-3-[3-(4-methoxyphenyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 400838
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCc3ccc(cc3)OC)C[C@H]1CC2)CC1CC1
• Canonical SMILES: COc1ccc(cc1)CCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C21H28N2O3/c1-26-19-9-4-15(5-10-19)6-11-20(24)22-13-17-7-8-18(14-22)23(21(17)25)12-16-2-3-16/h4-5,9-10,16-18H,2-3,6-8,11-14H2,1H3/t17-,18+/m0/s1
• InChIKey: PJVTYGZNTRGCKU-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-[3-(4-methoxyphenyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-[3-(4-methoxyphenyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-[3-(4-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): 2.0765471
• LogD (pH = 7.4): 2.076548
• Log P: 2.076548
• 摩尔折射率: 99.5321 cm^3
• 极化性: 38.860344 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: 2.48
• LOG S: -3.92
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6