(1S,5R)-6-(cyclopropylmethyl)-3-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 436676
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)C/C=C/c1ccc(cc1)OC)CC1CC1
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C21H28N2O2/c1-25-20-10-6-16(7-11-20)3-2-12-22-14-18-8-9-19(15-22)23(21(18)24)13-17-4-5-17/h2-3,6-7,10-11,17-19H,4-5,8-9,12-15H2,1H3/b3-2+/t18-,19+/m0/s1
• InChIKey: NVFJAFJWEYZRRZ-WTJLDUFHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

Provided by Chembridge

• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 3.11
• LOG S: -4.34

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.53968465
• LogD (pH = 7.4): 2.28885
• Log P: 2.905134
• 摩尔折射率: 100.8692 cm^3
• 极化性: 39.012524 Å^3
• 极化表面积: 32.78 Å^2