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

• ChemBase编号: 576767
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(Cc2c(cc3c(c2)OCCCO3)OC)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: COc1cc2OCCCOc2cc1CN1C[C@H]2CC[C@@H]1CN(C2)C
• InChI: InChI=1S/C19H28N2O3/c1-20-10-14-4-5-16(13-20)21(11-14)12-15-8-18-19(9-17(15)22-2)24-7-3-6-23-18/h8-9,14,16H,3-7,10-13H2,1-2H3/t14-,16+/m0/s1
• InChIKey: TULSILSSJRARPX-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-3-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): -2.1473649
• LogD (pH = 7.4): -0.4364865
• Log P: 1.7472693
• 摩尔折射率: 94.7582 cm^3
• 极化性: 37.159317 Å^3
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.99
• LOG S: -2.32
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 3