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

• ChemBase编号: 385370
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3cc(cc(c3)OC)OC)C[C@H]1CC2)CC1CC1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C20H26N2O4/c1-25-17-7-15(8-18(9-17)26-2)19(23)21-11-14-5-6-16(12-21)22(20(14)24)10-13-3-4-13/h7-9,13-14,16H,3-6,10-12H2,1-2H3/t14-,16+/m0/s1
• InChIKey: ZNKGCRDOZGEZFM-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.494142
• LogD (pH = 7.4): 1.4941428
• Log P: 1.4941428
• 摩尔折射率: 97.3429 cm^3
• 极化性: 37.503906 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.57
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5