(1R,6S)-9-methyl-3-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 714847
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: N1([C@H]2CN(Cc3cc4c(cc3C)OCCO4)CC[C@@H]1CC2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)Cc1cc2OCCOc2cc1C
• InChI: InChI=1S/C18H26N2O2/c1-13-9-17-18(22-8-7-21-17)10-14(13)11-20-6-5-15-3-4-16(12-20)19(15)2/h9-10,15-16H,3-8,11-12H2,1-2H3/t15-,16+/m0/s1
• InChIKey: UVXJZINHVQZYHG-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-9-methyl-3-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1R,6S)-9-methyl-3-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1R*,6S*)-9-methyl-3-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1137949
• LogD (pH = 7.4): 0.022198642
• Log P: 2.3736074
• 摩尔折射率: 88.3962 cm^3
• 极化性: 34.567814 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.21
• LOG S: -2.29
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 2