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

• ChemBase编号: 585188
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1([C@H]2CN(Cc3c(cc4c(c3)OCCCO4)OC)C[C@@H](C1)CC2)CC1CC1
• Canonical SMILES: COc1cc2OCCCOc2cc1CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C22H32N2O3/c1-25-20-10-22-21(26-7-2-8-27-22)9-18(20)14-23-11-17-5-6-19(15-23)24(13-17)12-16-3-4-16/h9-10,16-17,19H,2-8,11-15H2,1H3/t17-,19+/m0/s1
• InChIKey: LKSVZMLDWUGBKJ-PKOBYXMFSA-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]nonane
• 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]nonane
• 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]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.254119
• LogD (pH = 7.4): 0.9365633
• Log P: 2.5278466
• 摩尔折射率: 106.7002 cm^3
• 极化性: 41.955967 Å^3
• 极化表面积: 34.17 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: 2.89
• LOG S: -3.38
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 5