(1S,5R)-6-(cyclopropylmethyl)-3-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 470663
• 分子式: C22H30N2O4
• 平均质量: 386.4846
• 单一同位素质量: 386.22055745
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(cc4c(c3)OCCCO4)OC)C[C@H]1CC2)CC1CC1
• Canonical SMILES: COc1cc2OCCCOc2cc1CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C22H30N2O4/c1-26-19-10-21-20(27-7-2-8-28-21)9-17(19)13-23-12-16-5-6-18(14-23)24(22(16)25)11-15-3-4-15/h9-10,15-16,18H,2-8,11-14H2,1H3/t16-,18+/m0/s1
• InChIKey: BUIUBMBSXSQIQM-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.09432506
• LogD (pH = 7.4): 1.6254753
• Log P: 1.8683106
• 摩尔折射率: 106.3734 cm^3
• 极化性: 41.648228 Å^3
• 极化表面积: 51.24 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: 5
• 质子供体: 0
• Log P: 2.38
• LOG S: -4.05
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 5